(9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[1-[2-[2-[[2-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadeca-9,12-dienamide

C61H115N7O4 — CID 176754736

About (9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[1-[2-[2-[[2-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadeca-9,12-dienamide

(9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[1-[2-[2-[[2-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadeca-9,12-dienamide (PubChem CID 176754736) has the molecular formula C61H115N7O4 and a molecular weight of 1010.64 g/mol. Its IUPAC name is (9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[1-[2-[2-[[2-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadeca-9,12-dienamide.

Molecular Properties

• Compound Name: (9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[1-[2-[2-[[2-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadeca-9,12-dienamide
• PubChem CID: 176754736
• Molecular Formula: C61H115N7O4
• Molecular Weight: 1010.64 g/mol
• Exact Mass: 1009.90
• IUPAC Name: (9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[1-[2-[2-[[2-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadeca-9,12-dienamide
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)N(CCCN(C)C)C(C(=O)NCCN(C)CCNC(=O)C(C(C)C)N(CCCN(C)C)C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(C)C
• InChI: InChI=1S/C61H115N7O4/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-44-56(69)67(50-42-48-64(7)8)58(54(3)4)60(71)62-46-52-66(11)53-47-63-61(72)59(55(5)6)68(51-43-49-65(9)10)57(70)45-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-2/h20-23,26-29,54-55,58-59H,12-19,24-25,30-53H2,1-11H3,(H,62,71)(H,63,72)/b22-20-,23-21-,28-26-,29-27-
• InChIKey: CVYKYMNUTPCWAK-RDHIOOFPSA-N
• XLogP: 12.39
• TPSA: 108.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 48
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.64
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[1-[2-[2-[[2-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadeca-9,12-dienamide?

The IUPAC name of (9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[1-[2-[2-[[2-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadeca-9,12-dienamide (CID 176754736) is (9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[1-[2-[2-[[2-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadeca-9,12-dienamide.

What is the SMILES notation for (9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[1-[2-[2-[[2-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadeca-9,12-dienamide?

The canonical SMILES for (9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[1-[2-[2-[[2-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadeca-9,12-dienamide is CCCCC/C=C\C/C=C\CCCCCCCC(=O)N(CCCN(C)C)C(C(=O)NCCN(C)CCNC(=O)C(C(C)C)N(CCCN(C)C)C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(C)C.

What is the InChIKey of (9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[1-[2-[2-[[2-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadeca-9,12-dienamide?

The InChIKey is CVYKYMNUTPCWAK-RDHIOOFPSA-N. The full InChI is InChI=1S/C61H115N7O4/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-44-56(69)67(50-42-48-64(7)8)58(54(3)4)60(71)62-46-52-66(11)53-47-63-61(72)59(55(5)6)68(51-43-49-65(9)10)57(70)45-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-2/h20-23,26-29,54-55,58-59H,12-19,24-25,30-53H2,1-11H3,(H,62,71)(H,63,72)/b22-20-,23-21-,28-26-,29-27-.

What are the key properties of (9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[1-[2-[2-[[2-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadeca-9,12-dienamide?

(9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[1-[2-[2-[[2-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadeca-9,12-dienamide has a molecular weight of 1010.64 g/mol, XLogP of 12.39, 48 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[1-[2-[2-[[2-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadeca-9,12-dienamide is sourced from PubChem (CID 176754736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).