4-amino-3-[[3-[2-[2-[2-[[20-[2-[2-[3-[[1-amino-7-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]phenyl]sulfonylethoxy]ethyl-[2-(undecanoylamino)ethyl]amino]-20-oxoicosanoyl]amino]ethyl-decanoylamino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-6-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid

C155H246N18O28S6 — CID 158586530

About 4-amino-3-[[3-[2-[2-[2-[[20-[2-[2-[3-[[1-amino-7-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]phenyl]sulfonylethoxy]ethyl-[2-(undecanoylamino)ethyl]amino]-20-oxoicosanoyl]amino]ethyl-decanoylamino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-6-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid

4-amino-3-[[3-[2-[2-[2-[[20-[2-[2-[3-[[1-amino-7-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]phenyl]sulfonylethoxy]ethyl-[2-(undecanoylamino)ethyl]amino]-20-oxoicosanoyl]amino]ethyl-decanoylamino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-6-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid (PubChem CID 158586530) has the molecular formula C155H246N18O28S6 and a molecular weight of 3002.17 g/mol. Its IUPAC name is 4-amino-3-[[3-[2-[2-[2-[[20-[2-[2-[3-[[1-amino-7-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]phenyl]sulfonylethoxy]ethyl-[2-(undecanoylamino)ethyl]amino]-20-oxoicosanoyl]amino]ethyl-decanoylamino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-6-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 4-amino-3-[[3-[2-[2-[2-[[20-[2-[2-[3-[[1-amino-7-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]phenyl]sulfonylethoxy]ethyl-[2-(undecanoylamino)ethyl]amino]-20-oxoicosanoyl]amino]ethyl-decanoylamino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-6-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid
• PubChem CID: 158586530
• Molecular Formula: C155H246N18O28S6
• Molecular Weight: 3002.17 g/mol
• Exact Mass: 2999.67
• IUPAC Name: 4-amino-3-[[3-[2-[2-[2-[[20-[2-[2-[3-[[1-amino-7-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]phenyl]sulfonylethoxy]ethyl-[2-(undecanoylamino)ethyl]amino]-20-oxoicosanoyl]amino]ethyl-decanoylamino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-6-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid
• SMILES: CCCCCCCCCCCC(=O)NCCN(CCOCCS(=O)(=O)c1ccc(/N=N/c2c(C)cc3cc(S(=O)(=O)O)c(/N=N/c4cccc(S(=O)(=O)CCOCCN(CCNC(=O)CCCCCCCCCCCCCCCCCCC(=O)N(CCNC(=O)CCCCCCCCCC)CCOCCS(=O)(=O)c5cccc(/N=N/c6c(S(=O)(=O)O)cc7cc(C)c(/N=N/c8ccc(S(=O)(=O)CCOCCN(CCNC(=O)CCCCCCCCCCC)C(=O)CCCCCCCCC)cc8)c(O)c7c6N)c5)C(=O)CCCCCCCCC)c4)c(N)c3c2O)cc1)C(=O)CCCCCCCCC
• InChI: InChI=1S/C155H246N18O28S6/c1-9-15-21-27-33-44-52-57-65-79-139(175)159-94-98-170(142(178)82-68-60-48-30-24-18-12-4)102-106-198-110-114-202(184,185)132-90-86-128(87-91-132)162-166-150-124(7)118-126-120-136(206(192,193)194)152(148(156)146(126)154(150)182)168-164-130-74-72-76-134(122-130)204(188,189)116-112-200-108-104-172(144(180)84-70-62-50-32-26-20-14-6)100-96-161-141(177)81-67-59-54-46-42-40-38-36-37-39-41-43-47-55-63-71-85-145(181)173(101-97-158-138(174)78-64-56-51-35-29-23-17-11-3)105-109-201-113-117-205(190,191)135-77-73-75-131(123-135)165-169-153-137(207(195,196)197)121-127-119-125(8)151(155(183)147(127)149(153)157)167-163-129-88-92-133(93-89-129)203(186,187)115-111-199-107-103-171(143(179)83-69-61-49-31-25-19-13-5)99-95-160-140(176)80-66-58-53-45-34-28-22-16-10-2/h72-77,86-93,118-123,182-183H,9-71,78-85,94-117,156-157H2,1-8H3,(H,158,174)(H,159,175)(H,160,176)(H,161,177)(H,192,193,194)(H,195,196,197)/b166-162+,167-163+,168-164+,169-165+
• InChIKey: HZZQGKINMRSZPP-OAIVLNRSSA-N
• XLogP: 34.80
• TPSA: 671.24 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 122
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3002.17
LogP ≤ 5	34.80
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[3-[2-[2-[2-[[20-[2-[2-[3-[[1-amino-7-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]phenyl]sulfonylethoxy]ethyl-[2-(undecanoylamino)ethyl]amino]-20-oxoicosanoyl]amino]ethyl-decanoylamino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-6-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid?

The IUPAC name of 4-amino-3-[[3-[2-[2-[2-[[20-[2-[2-[3-[[1-amino-7-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]phenyl]sulfonylethoxy]ethyl-[2-(undecanoylamino)ethyl]amino]-20-oxoicosanoyl]amino]ethyl-decanoylamino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-6-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid (CID 158586530) is 4-amino-3-[[3-[2-[2-[2-[[20-[2-[2-[3-[[1-amino-7-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]phenyl]sulfonylethoxy]ethyl-[2-(undecanoylamino)ethyl]amino]-20-oxoicosanoyl]amino]ethyl-decanoylamino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-6-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid.

What is the SMILES notation for 4-amino-3-[[3-[2-[2-[2-[[20-[2-[2-[3-[[1-amino-7-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]phenyl]sulfonylethoxy]ethyl-[2-(undecanoylamino)ethyl]amino]-20-oxoicosanoyl]amino]ethyl-decanoylamino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-6-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid?

The canonical SMILES for 4-amino-3-[[3-[2-[2-[2-[[20-[2-[2-[3-[[1-amino-7-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]phenyl]sulfonylethoxy]ethyl-[2-(undecanoylamino)ethyl]amino]-20-oxoicosanoyl]amino]ethyl-decanoylamino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-6-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid is CCCCCCCCCCCC(=O)NCCN(CCOCCS(=O)(=O)c1ccc(/N=N/c2c(C)cc3cc(S(=O)(=O)O)c(/N=N/c4cccc(S(=O)(=O)CCOCCN(CCNC(=O)CCCCCCCCCCCCCCCCCCC(=O)N(CCNC(=O)CCCCCCCCCC)CCOCCS(=O)(=O)c5cccc(/N=N/c6c(S(=O)(=O)O)cc7cc(C)c(/N=N/c8ccc(S(=O)(=O)CCOCCN(CCNC(=O)CCCCCCCCCCC)C(=O)CCCCCCCCC)cc8)c(O)c7c6N)c5)C(=O)CCCCCCCCC)c4)c(N)c3c2O)cc1)C(=O)CCCCCCCCC.

What is the InChIKey of 4-amino-3-[[3-[2-[2-[2-[[20-[2-[2-[3-[[1-amino-7-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]phenyl]sulfonylethoxy]ethyl-[2-(undecanoylamino)ethyl]amino]-20-oxoicosanoyl]amino]ethyl-decanoylamino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-6-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid?

The InChIKey is HZZQGKINMRSZPP-OAIVLNRSSA-N. The full InChI is InChI=1S/C155H246N18O28S6/c1-9-15-21-27-33-44-52-57-65-79-139(175)159-94-98-170(142(178)82-68-60-48-30-24-18-12-4)102-106-198-110-114-202(184,185)132-90-86-128(87-91-132)162-166-150-124(7)118-126-120-136(206(192,193)194)152(148(156)146(126)154(150)182)168-164-130-74-72-76-134(122-130)204(188,189)116-112-200-108-104-172(144(180)84-70-62-50-32-26-20-14-6)100-96-161-141(177)81-67-59-54-46-42-40-38-36-37-39-41-43-47-55-63-71-85-145(181)173(101-97-158-138(174)78-64-56-51-35-29-23-17-11-3)105-109-201-113-117-205(190,191)135-77-73-75-131(123-135)165-169-153-137(207(195,196)197)121-127-119-125(8)151(155(183)147(127)149(153)157)167-163-129-88-92-133(93-89-129)203(186,187)115-111-199-107-103-171(143(179)83-69-61-49-31-25-19-13-5)99-95-160-140(176)80-66-58-53-45-34-28-22-16-10-2/h72-77,86-93,118-123,182-183H,9-71,78-85,94-117,156-157H2,1-8H3,(H,158,174)(H,159,175)(H,160,176)(H,161,177)(H,192,193,194)(H,195,196,197)/b166-162+,167-163+,168-164+,169-165+.

What are the key properties of 4-amino-3-[[3-[2-[2-[2-[[20-[2-[2-[3-[[1-amino-7-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]phenyl]sulfonylethoxy]ethyl-[2-(undecanoylamino)ethyl]amino]-20-oxoicosanoyl]amino]ethyl-decanoylamino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-6-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid?

4-amino-3-[[3-[2-[2-[2-[[20-[2-[2-[3-[[1-amino-7-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]phenyl]sulfonylethoxy]ethyl-[2-(undecanoylamino)ethyl]amino]-20-oxoicosanoyl]amino]ethyl-decanoylamino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-6-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid has a molecular weight of 3002.17 g/mol, XLogP of 34.80, 122 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[[3-[2-[2-[2-[[20-[2-[2-[3-[[1-amino-7-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]phenyl]sulfonylethoxy]ethyl-[2-(undecanoylamino)ethyl]amino]-20-oxoicosanoyl]amino]ethyl-decanoylamino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-6-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid is sourced from PubChem (CID 158586530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).