[(4Z,7Z,26Z,29Z)-1-hydroxytetratriaconta-4,7,26,29-tetraen-17-yl] N-[3-(dimethylamino)propyl]carbamate

C40H74N2O3 — CID 170026720

IUPAC[(4Z,7Z,26Z,29Z)-1-hydroxytetratriaconta-4,7,26,29-tetraen-17-yl] N-[3-(dimethylamino)propyl]carbamate
SMILESCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCO)OC(=O)NCCCN(C)C
InChIInChI=1S/C40H74N2O3/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-27-30-34-39(45-40(44)41-36-33-37-42(2)3)35-31-28-25-22-19-16-13-14-17-20-23-26-29-32-38-43/h7-8,10-11,14,17,23,26,39,43H,4-6,9,12-13,15-16,18-22,24-25,27-38H2,1-3H3,(H,41,44)/b8-7-,11-10-,17-14-,26-23-
InChIKeyUQWRIBZZQCJIMX-DLRULNEQSA-N
MW631.04 g/mol
LogP11.24
Rot. Bonds33

About [(4Z,7Z,26Z,29Z)-1-hydroxytetratriaconta-4,7,26,29-tetraen-17-yl] N-[3-(dimethylamino)propyl]carbamate

[(4Z,7Z,26Z,29Z)-1-hydroxytetratriaconta-4,7,26,29-tetraen-17-yl] N-[3-(dimethylamino)propyl]carbamate (PubChem CID 170026720) has the molecular formula C40H74N2O3 and a molecular weight of 631.04 g/mol. Its IUPAC name is [(4Z,7Z,26Z,29Z)-1-hydroxytetratriaconta-4,7,26,29-tetraen-17-yl] N-[3-(dimethylamino)propyl]carbamate.

Molecular Properties

Compound Name[(4Z,7Z,26Z,29Z)-1-hydroxytetratriaconta-4,7,26,29-tetraen-17-yl] N-[3-(dimethylamino)propyl]carbamate
PubChem CID170026720
Molecular FormulaC40H74N2O3
Molecular Weight631.04 g/mol
Exact Mass630.57
IUPAC Name[(4Z,7Z,26Z,29Z)-1-hydroxytetratriaconta-4,7,26,29-tetraen-17-yl] N-[3-(dimethylamino)propyl]carbamate
SMILESCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCO)OC(=O)NCCCN(C)C
InChIInChI=1S/C40H74N2O3/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-27-30-34-39(45-40(44)41-36-33-37-42(2)3)35-31-28-25-22-19-16-13-14-17-20-23-26-29-32-38-43/h7-8,10-11,14,17,23,26,39,43H,4-6,9,12-13,15-16,18-22,24-25,27-38H2,1-3H3,(H,41,44)/b8-7-,11-10-,17-14-,26-23-
InChIKeyUQWRIBZZQCJIMX-DLRULNEQSA-N
XLogP11.24
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.04
LogP ≤ 511.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4Z,7Z,26Z,29Z)-1-hydroxytetratriaconta-4,7,26,29-tetraen-17-yl] N-[3-(dimethylamino)propyl]carbamate with MolForge

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Related Compounds

4-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]butanoic acid
CID 174259161
heptatriaconta-6,9,28,31-tetraen-19-yl N-(5-methylhexyl)carbamate
CID 123444717
[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
CID 166138288
[(6Z,9Z,12Z,26Z,29Z,32Z)-octatriaconta-6,9,12,26,29,32-hexaen-19-yl] 5-(dimethylamino)pentanoate
CID 139380835
[(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate
CID 137427745
3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate
CID 156666470
[(6E,9E,30E,33E)-nonatriaconta-6,9,30,33-tetraen-20-yl] N-[3-(dimethylamino)propyl]-N-hexylcarbamate
CID 54671209
3-(dimethylamino)propyl [(21Z,24Z)-triaconta-21,24-dien-13-yl] carbonate;methane
CID 159010618
4-(dimethylamino)butyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate
CID 90466297
N-[3-(dimethylamino)propyl]-2-octadecylicos-14-enamide
CID 123864204
(11Z,14Z)-N-[4-(dimethylamino)butylcarbamoyl]-N-(3-hydroxypropyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide
CID 177188851
(13Z,16Z)-N,N-dimethyl-3-nonyldocosa-13,16-dien-1-amine;[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate
CID 158542361

Frequently Asked Questions

What is the IUPAC name of [(4Z,7Z,26Z,29Z)-1-hydroxytetratriaconta-4,7,26,29-tetraen-17-yl] N-[3-(dimethylamino)propyl]carbamate?
The IUPAC name of [(4Z,7Z,26Z,29Z)-1-hydroxytetratriaconta-4,7,26,29-tetraen-17-yl] N-[3-(dimethylamino)propyl]carbamate (CID 170026720) is [(4Z,7Z,26Z,29Z)-1-hydroxytetratriaconta-4,7,26,29-tetraen-17-yl] N-[3-(dimethylamino)propyl]carbamate.
What is the SMILES notation for [(4Z,7Z,26Z,29Z)-1-hydroxytetratriaconta-4,7,26,29-tetraen-17-yl] N-[3-(dimethylamino)propyl]carbamate?
The canonical SMILES for [(4Z,7Z,26Z,29Z)-1-hydroxytetratriaconta-4,7,26,29-tetraen-17-yl] N-[3-(dimethylamino)propyl]carbamate is CCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCO)OC(=O)NCCCN(C)C.
What is the InChIKey of [(4Z,7Z,26Z,29Z)-1-hydroxytetratriaconta-4,7,26,29-tetraen-17-yl] N-[3-(dimethylamino)propyl]carbamate?
The InChIKey is UQWRIBZZQCJIMX-DLRULNEQSA-N. The full InChI is InChI=1S/C40H74N2O3/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-27-30-34-39(45-40(44)41-36-33-37-42(2)3)35-31-28-25-22-19-16-13-14-17-20-23-26-29-32-38-43/h7-8,10-11,14,17,23,26,39,43H,4-6,9,12-13,15-16,18-22,24-25,27-38H2,1-3H3,(H,41,44)/b8-7-,11-10-,17-14-,26-23-.
What are the key properties of [(4Z,7Z,26Z,29Z)-1-hydroxytetratriaconta-4,7,26,29-tetraen-17-yl] N-[3-(dimethylamino)propyl]carbamate?
[(4Z,7Z,26Z,29Z)-1-hydroxytetratriaconta-4,7,26,29-tetraen-17-yl] N-[3-(dimethylamino)propyl]carbamate has a molecular weight of 631.04 g/mol, XLogP of 11.24, 33 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z,7Z,26Z,29Z)-1-hydroxytetratriaconta-4,7,26,29-tetraen-17-yl] N-[3-(dimethylamino)propyl]carbamate is sourced from PubChem (CID 170026720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).