2-[(1E,3Z,5E,7E)-4-[4-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2,6-bis[[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]methyl]phenyl]-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate

C71H92N14O22S4 — CID 172946305

About 2-[(1E,3Z,5E,7E)-4-[4-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2,6-bis[[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]methyl]phenyl]-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate

2-[(1E,3Z,5E,7E)-4-[4-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2,6-bis[[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]methyl]phenyl]-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate (PubChem CID 172946305) has the molecular formula C71H92N14O22S4 and a molecular weight of 1621.86 g/mol. Its IUPAC name is 2-[(1E,3Z,5E,7E)-4-[4-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2,6-bis[[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]methyl]phenyl]-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: 2-[(1E,3Z,5E,7E)-4-[4-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2,6-bis[[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]methyl]phenyl]-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate
• PubChem CID: 172946305
• Molecular Formula: C71H92N14O22S4
• Molecular Weight: 1621.86 g/mol
• Exact Mass: 1620.54
• IUPAC Name: 2-[(1E,3Z,5E,7E)-4-[4-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2,6-bis[[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]methyl]phenyl]-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate
• SMILES: COCCOCCOCCOCc1cn(Cc2cc(C(=O)NCCC(=O)Nc3ccc(CN=[N+]=[N-])nc3)cc(Cn3cc(COCCOCCOCCOC)nn3)c2C(=C\C=C\C2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)nn1
• InChI: InChI=1S/C71H92N14O22S4/c1-70(2)61-41-59(110(94,95)96)17-19-63(61)84(23-9-37-108(88,89)90)65(70)13-7-11-51(12-8-14-66-71(3,4)62-42-60(111(97,98)99)18-20-64(62)85(66)24-10-38-109(91,92)93)68-53(45-82-47-57(77-80-82)49-106-35-33-104-31-29-102-27-25-100-5)39-52(69(87)73-22-21-67(86)76-56-16-15-55(74-43-56)44-75-79-72)40-54(68)46-83-48-58(78-81-83)50-107-36-34-105-32-30-103-28-26-101-6/h7-8,11-20,39-43,47-48H,9-10,21-38,44-46,49-50H2,1-6H3,(H5-,73,76,86,87,88,89,90,91,92,93,94,95,96,97,98,99)
• InChIKey: VDAZOKUUTVAKOB-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 481.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 48
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1621.86
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3Z,5E,7E)-4-[4-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2,6-bis[[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]methyl]phenyl]-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate?

The IUPAC name of 2-[(1E,3Z,5E,7E)-4-[4-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2,6-bis[[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]methyl]phenyl]-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate (CID 172946305) is 2-[(1E,3Z,5E,7E)-4-[4-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2,6-bis[[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]methyl]phenyl]-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate.

What is the SMILES notation for 2-[(1E,3Z,5E,7E)-4-[4-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2,6-bis[[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]methyl]phenyl]-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate?

The canonical SMILES for 2-[(1E,3Z,5E,7E)-4-[4-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2,6-bis[[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]methyl]phenyl]-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate is COCCOCCOCCOCc1cn(Cc2cc(C(=O)NCCC(=O)Nc3ccc(CN=[N+]=[N-])nc3)cc(Cn3cc(COCCOCCOCCOC)nn3)c2C(=C\C=C\C2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)nn1.

What is the InChIKey of 2-[(1E,3Z,5E,7E)-4-[4-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2,6-bis[[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]methyl]phenyl]-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate?

The InChIKey is VDAZOKUUTVAKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H92N14O22S4/c1-70(2)61-41-59(110(94,95)96)17-19-63(61)84(23-9-37-108(88,89)90)65(70)13-7-11-51(12-8-14-66-71(3,4)62-42-60(111(97,98)99)18-20-64(62)85(66)24-10-38-109(91,92)93)68-53(45-82-47-57(77-80-82)49-106-35-33-104-31-29-102-27-25-100-5)39-52(69(87)73-22-21-67(86)76-56-16-15-55(74-43-56)44-75-79-72)40-54(68)46-83-48-58(78-81-83)50-107-36-34-105-32-30-103-28-26-101-6/h7-8,11-20,39-43,47-48H,9-10,21-38,44-46,49-50H2,1-6H3,(H5-,73,76,86,87,88,89,90,91,92,93,94,95,96,97,98,99).

What are the key properties of 2-[(1E,3Z,5E,7E)-4-[4-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2,6-bis[[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]methyl]phenyl]-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate?

2-[(1E,3Z,5E,7E)-4-[4-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2,6-bis[[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]methyl]phenyl]-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate has a molecular weight of 1621.86 g/mol, XLogP of 6.28, 48 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3Z,5E,7E)-4-[4-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2,6-bis[[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]methyl]phenyl]-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate is sourced from PubChem (CID 172946305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).