2-[2-(dimethylamino)ethyl-methylamino]ethyl N-nonyl-N-[(Z)-octadec-9-enyl]carbamate

C35H71N3O2 — CID 153372699

IUPAC2-[2-(dimethylamino)ethyl-methylamino]ethyl N-nonyl-N-[(Z)-octadec-9-enyl]carbamate
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCCC)C(=O)OCCN(C)CCN(C)C
InChIInChI=1S/C35H71N3O2/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-24-26-28-30-38(29-27-25-23-13-11-9-7-2)35(39)40-34-33-37(5)32-31-36(3)4/h17-18H,6-16,19-34H2,1-5H3/b18-17-
InChIKeyGMORNSQWCVUQFR-ZCXUNETKSA-N
MW565.97 g/mol
LogP9.71
Rot. Bonds30

About 2-[2-(dimethylamino)ethyl-methylamino]ethyl N-nonyl-N-[(Z)-octadec-9-enyl]carbamate

2-[2-(dimethylamino)ethyl-methylamino]ethyl N-nonyl-N-[(Z)-octadec-9-enyl]carbamate (PubChem CID 153372699) has the molecular formula C35H71N3O2 and a molecular weight of 565.97 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-methylamino]ethyl N-nonyl-N-[(Z)-octadec-9-enyl]carbamate.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-methylamino]ethyl N-nonyl-N-[(Z)-octadec-9-enyl]carbamate
PubChem CID153372699
Molecular FormulaC35H71N3O2
Molecular Weight565.97 g/mol
Exact Mass565.55
IUPAC Name2-[2-(dimethylamino)ethyl-methylamino]ethyl N-nonyl-N-[(Z)-octadec-9-enyl]carbamate
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCCC)C(=O)OCCN(C)CCN(C)C
InChIInChI=1S/C35H71N3O2/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-24-26-28-30-38(29-27-25-23-13-11-9-7-2)35(39)40-34-33-37(5)32-31-36(3)4/h17-18H,6-16,19-34H2,1-5H3/b18-17-
InChIKeyGMORNSQWCVUQFR-ZCXUNETKSA-N
XLogP9.71
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.97
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)propyl N,N-bis(octadec-9-enyl)carbamate
CID 123568767
[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethoxycarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
CID 118084754
2-[2-(dimethylamino)ethyl-methylamino]ethyl (Z)-octadec-9-enoate
CID 118631049
3-(dimethylamino)propyl N-(2-hexadec-9-enoxyethyl)-N-octadeca-9,12-dienylcarbamate
CID 123192613
4-hydroxybutyl N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]carbamate
CID 118057450
2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 173188772
octyl N,N-di(nonyl)carbamate
CID 168918776
octyl N,N-di(undecyl)carbamate
CID 168918683
propyl N,N-diheptylcarbamate
CID 168918832
2-[2-(dimethylamino)ethyl-methylamino]ethyl pentadecanoate
CID 118631053
2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123369708
1,1-bis[(Z)-docos-13-enyl]urea
CID 174515686

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-methylamino]ethyl N-nonyl-N-[(Z)-octadec-9-enyl]carbamate?
The IUPAC name of 2-[2-(dimethylamino)ethyl-methylamino]ethyl N-nonyl-N-[(Z)-octadec-9-enyl]carbamate (CID 153372699) is 2-[2-(dimethylamino)ethyl-methylamino]ethyl N-nonyl-N-[(Z)-octadec-9-enyl]carbamate.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-methylamino]ethyl N-nonyl-N-[(Z)-octadec-9-enyl]carbamate?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-methylamino]ethyl N-nonyl-N-[(Z)-octadec-9-enyl]carbamate is CCCCCCCC/C=C\CCCCCCCCN(CCCCCCCCC)C(=O)OCCN(C)CCN(C)C.
What is the InChIKey of 2-[2-(dimethylamino)ethyl-methylamino]ethyl N-nonyl-N-[(Z)-octadec-9-enyl]carbamate?
The InChIKey is GMORNSQWCVUQFR-ZCXUNETKSA-N. The full InChI is InChI=1S/C35H71N3O2/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-24-26-28-30-38(29-27-25-23-13-11-9-7-2)35(39)40-34-33-37(5)32-31-36(3)4/h17-18H,6-16,19-34H2,1-5H3/b18-17-.
What are the key properties of 2-[2-(dimethylamino)ethyl-methylamino]ethyl N-nonyl-N-[(Z)-octadec-9-enyl]carbamate?
2-[2-(dimethylamino)ethyl-methylamino]ethyl N-nonyl-N-[(Z)-octadec-9-enyl]carbamate has a molecular weight of 565.97 g/mol, XLogP of 9.71, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-methylamino]ethyl N-nonyl-N-[(Z)-octadec-9-enyl]carbamate is sourced from PubChem (CID 153372699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).