15-O-[19-[6-butyl-7-[2-[10-[4-(diethylamino)butoxy]-19-(3-pentyloctanoyloxy)nonadecoxy]-2-oxoethyl]-3-pentyl-5-propyldodecanoyl]oxy-10-[2-(4-methylpiperazin-1-yl)ethyl]nonadecyl] 1-O-[10-[4-[methyl(propan-2-yl)amino]butoxy]-19-(3-pentyloctanoyloxy)nonadecyl] 7-methyl-3,13-dipentylpentadecanedioate

C158H308N4O14 — CID 130330085

About 15-O-[19-[6-butyl-7-[2-[10-[4-(diethylamino)butoxy]-19-(3-pentyloctanoyloxy)nonadecoxy]-2-oxoethyl]-3-pentyl-5-propyldodecanoyl]oxy-10-[2-(4-methylpiperazin-1-yl)ethyl]nonadecyl] 1-O-[10-[4-[methyl(propan-2-yl)amino]butoxy]-19-(3-pentyloctanoyloxy)nonadecyl] 7-methyl-3,13-dipentylpentadecanedioate

15-O-[19-[6-butyl-7-[2-[10-[4-(diethylamino)butoxy]-19-(3-pentyloctanoyloxy)nonadecoxy]-2-oxoethyl]-3-pentyl-5-propyldodecanoyl]oxy-10-[2-(4-methylpiperazin-1-yl)ethyl]nonadecyl] 1-O-[10-[4-[methyl(propan-2-yl)amino]butoxy]-19-(3-pentyloctanoyloxy)nonadecyl] 7-methyl-3,13-dipentylpentadecanedioate (PubChem CID 130330085) has the molecular formula C158H308N4O14 and a molecular weight of 2488.22 g/mol. Its IUPAC name is 15-O-[19-[6-butyl-7-[2-[10-[4-(diethylamino)butoxy]-19-(3-pentyloctanoyloxy)nonadecoxy]-2-oxoethyl]-3-pentyl-5-propyldodecanoyl]oxy-10-[2-(4-methylpiperazin-1-yl)ethyl]nonadecyl] 1-O-[10-[4-[methyl(propan-2-yl)amino]butoxy]-19-(3-pentyloctanoyloxy)nonadecyl] 7-methyl-3,13-dipentylpentadecanedioate.

Molecular Properties

• Compound Name: 15-O-[19-[6-butyl-7-[2-[10-[4-(diethylamino)butoxy]-19-(3-pentyloctanoyloxy)nonadecoxy]-2-oxoethyl]-3-pentyl-5-propyldodecanoyl]oxy-10-[2-(4-methylpiperazin-1-yl)ethyl]nonadecyl] 1-O-[10-[4-[methyl(propan-2-yl)amino]butoxy]-19-(3-pentyloctanoyloxy)nonadecyl] 7-methyl-3,13-dipentylpentadecanedioate
• PubChem CID: 130330085
• Molecular Formula: C158H308N4O14
• Molecular Weight: 2488.22 g/mol
• Exact Mass: 2486.35
• IUPAC Name: 15-O-[19-[6-butyl-7-[2-[10-[4-(diethylamino)butoxy]-19-(3-pentyloctanoyloxy)nonadecoxy]-2-oxoethyl]-3-pentyl-5-propyldodecanoyl]oxy-10-[2-(4-methylpiperazin-1-yl)ethyl]nonadecyl] 1-O-[10-[4-[methyl(propan-2-yl)amino]butoxy]-19-(3-pentyloctanoyloxy)nonadecyl] 7-methyl-3,13-dipentylpentadecanedioate
• SMILES: CCCCCC(CCCCC)CC(=O)OCCCCCCCCCC(CCCCCCCCCOC(=O)CC(CCCCC)C(CCCC)C(CCC)CC(CCCCC)CC(=O)OCCCCCCCCCC(CCCCCCCCCOC(=O)CC(CCCCC)CCCCCC(C)CCCC(CCCCC)CC(=O)OCCCCCCCCCC(CCCCCCCCCOC(=O)CC(CCCCC)CCCCC)OCCCCN(C)C(C)C)CCN1CCN(C)CC1)OCCCCN(CC)CC
• InChI: InChI=1S/C158H308N4O14/c1-18-30-70-102-143(103-71-31-19-2)134-153(163)171-127-89-65-53-41-47-59-82-112-150(169-125-94-86-118-160(17)140(13)14)113-83-60-48-42-55-67-91-130-174-156(166)137-146(107-75-35-23-6)110-96-99-141(15)98-78-69-81-108-145(106-74-34-22-5)136-155(165)173-129-88-63-51-39-45-57-79-100-142(117-120-162-123-121-159(16)122-124-162)101-80-58-46-40-52-64-92-131-175-157(167)138-147(109-76-36-24-7)133-148(97-27-10)152(116-38-26-9)149(111-77-37-25-8)139-158(168)176-132-93-68-56-44-50-62-85-115-151(170-126-95-87-119-161(28-11)29-12)114-84-61-49-43-54-66-90-128-172-154(164)135-144(104-72-32-20-3)105-73-33-21-4/h140-152H,18-139H2,1-17H3
• InChIKey: VEEGGPUBZZXTTP-UHFFFAOYSA-N
• XLogP: 46.29
• TPSA: 189.22 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 141
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2488.22
LogP ≤ 5	46.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-O-[19-[6-butyl-7-[2-[10-[4-(diethylamino)butoxy]-19-(3-pentyloctanoyloxy)nonadecoxy]-2-oxoethyl]-3-pentyl-5-propyldodecanoyl]oxy-10-[2-(4-methylpiperazin-1-yl)ethyl]nonadecyl] 1-O-[10-[4-[methyl(propan-2-yl)amino]butoxy]-19-(3-pentyloctanoyloxy)nonadecyl] 7-methyl-3,13-dipentylpentadecanedioate?

The IUPAC name of 15-O-[19-[6-butyl-7-[2-[10-[4-(diethylamino)butoxy]-19-(3-pentyloctanoyloxy)nonadecoxy]-2-oxoethyl]-3-pentyl-5-propyldodecanoyl]oxy-10-[2-(4-methylpiperazin-1-yl)ethyl]nonadecyl] 1-O-[10-[4-[methyl(propan-2-yl)amino]butoxy]-19-(3-pentyloctanoyloxy)nonadecyl] 7-methyl-3,13-dipentylpentadecanedioate (CID 130330085) is 15-O-[19-[6-butyl-7-[2-[10-[4-(diethylamino)butoxy]-19-(3-pentyloctanoyloxy)nonadecoxy]-2-oxoethyl]-3-pentyl-5-propyldodecanoyl]oxy-10-[2-(4-methylpiperazin-1-yl)ethyl]nonadecyl] 1-O-[10-[4-[methyl(propan-2-yl)amino]butoxy]-19-(3-pentyloctanoyloxy)nonadecyl] 7-methyl-3,13-dipentylpentadecanedioate.

What is the SMILES notation for 15-O-[19-[6-butyl-7-[2-[10-[4-(diethylamino)butoxy]-19-(3-pentyloctanoyloxy)nonadecoxy]-2-oxoethyl]-3-pentyl-5-propyldodecanoyl]oxy-10-[2-(4-methylpiperazin-1-yl)ethyl]nonadecyl] 1-O-[10-[4-[methyl(propan-2-yl)amino]butoxy]-19-(3-pentyloctanoyloxy)nonadecyl] 7-methyl-3,13-dipentylpentadecanedioate?

The canonical SMILES for 15-O-[19-[6-butyl-7-[2-[10-[4-(diethylamino)butoxy]-19-(3-pentyloctanoyloxy)nonadecoxy]-2-oxoethyl]-3-pentyl-5-propyldodecanoyl]oxy-10-[2-(4-methylpiperazin-1-yl)ethyl]nonadecyl] 1-O-[10-[4-[methyl(propan-2-yl)amino]butoxy]-19-(3-pentyloctanoyloxy)nonadecyl] 7-methyl-3,13-dipentylpentadecanedioate is CCCCCC(CCCCC)CC(=O)OCCCCCCCCCC(CCCCCCCCCOC(=O)CC(CCCCC)C(CCCC)C(CCC)CC(CCCCC)CC(=O)OCCCCCCCCCC(CCCCCCCCCOC(=O)CC(CCCCC)CCCCCC(C)CCCC(CCCCC)CC(=O)OCCCCCCCCCC(CCCCCCCCCOC(=O)CC(CCCCC)CCCCC)OCCCCN(C)C(C)C)CCN1CCN(C)CC1)OCCCCN(CC)CC.

What is the InChIKey of 15-O-[19-[6-butyl-7-[2-[10-[4-(diethylamino)butoxy]-19-(3-pentyloctanoyloxy)nonadecoxy]-2-oxoethyl]-3-pentyl-5-propyldodecanoyl]oxy-10-[2-(4-methylpiperazin-1-yl)ethyl]nonadecyl] 1-O-[10-[4-[methyl(propan-2-yl)amino]butoxy]-19-(3-pentyloctanoyloxy)nonadecyl] 7-methyl-3,13-dipentylpentadecanedioate?

The InChIKey is VEEGGPUBZZXTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C158H308N4O14/c1-18-30-70-102-143(103-71-31-19-2)134-153(163)171-127-89-65-53-41-47-59-82-112-150(169-125-94-86-118-160(17)140(13)14)113-83-60-48-42-55-67-91-130-174-156(166)137-146(107-75-35-23-6)110-96-99-141(15)98-78-69-81-108-145(106-74-34-22-5)136-155(165)173-129-88-63-51-39-45-57-79-100-142(117-120-162-123-121-159(16)122-124-162)101-80-58-46-40-52-64-92-131-175-157(167)138-147(109-76-36-24-7)133-148(97-27-10)152(116-38-26-9)149(111-77-37-25-8)139-158(168)176-132-93-68-56-44-50-62-85-115-151(170-126-95-87-119-161(28-11)29-12)114-84-61-49-43-54-66-90-128-172-154(164)135-144(104-72-32-20-3)105-73-33-21-4/h140-152H,18-139H2,1-17H3.

What are the key properties of 15-O-[19-[6-butyl-7-[2-[10-[4-(diethylamino)butoxy]-19-(3-pentyloctanoyloxy)nonadecoxy]-2-oxoethyl]-3-pentyl-5-propyldodecanoyl]oxy-10-[2-(4-methylpiperazin-1-yl)ethyl]nonadecyl] 1-O-[10-[4-[methyl(propan-2-yl)amino]butoxy]-19-(3-pentyloctanoyloxy)nonadecyl] 7-methyl-3,13-dipentylpentadecanedioate?

15-O-[19-[6-butyl-7-[2-[10-[4-(diethylamino)butoxy]-19-(3-pentyloctanoyloxy)nonadecoxy]-2-oxoethyl]-3-pentyl-5-propyldodecanoyl]oxy-10-[2-(4-methylpiperazin-1-yl)ethyl]nonadecyl] 1-O-[10-[4-[methyl(propan-2-yl)amino]butoxy]-19-(3-pentyloctanoyloxy)nonadecyl] 7-methyl-3,13-dipentylpentadecanedioate has a molecular weight of 2488.22 g/mol, XLogP of 46.29, 141 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 15-O-[19-[6-butyl-7-[2-[10-[4-(diethylamino)butoxy]-19-(3-pentyloctanoyloxy)nonadecoxy]-2-oxoethyl]-3-pentyl-5-propyldodecanoyl]oxy-10-[2-(4-methylpiperazin-1-yl)ethyl]nonadecyl] 1-O-[10-[4-[methyl(propan-2-yl)amino]butoxy]-19-(3-pentyloctanoyloxy)nonadecyl] 7-methyl-3,13-dipentylpentadecanedioate is sourced from PubChem (CID 130330085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).