N,N,N',N'-tetraethyl-2,8-bis(hexadec-7-enyl)nonanediamide

C49H94N2O2 — CID 91497210

IUPACN,N,N',N'-tetraethyl-2,8-bis(hexadec-7-enyl)nonanediamide
SMILESCCCCCCCCC=CCCCCCCC(CCCCCC(CCCCCCC=CCCCCCCCC)C(=O)N(CC)CC)C(=O)N(CC)CC
InChIInChI=1S/C49H94N2O2/c1-7-13-15-17-19-21-23-25-27-29-31-33-35-38-42-46(48(52)50(9-3)10-4)44-40-37-41-45-47(49(53)51(11-5)12-6)43-39-36-34-32-30-28-26-24-22-20-18-16-14-8-2/h25-28,46-47H,7-24,29-45H2,1-6H3
InChIKeyULRVGYNTWNDPEV-UHFFFAOYSA-N
MW743.30 g/mol
LogP15.20
Rot. Bonds40

About N,N,N',N'-tetraethyl-2,8-bis(hexadec-7-enyl)nonanediamide

N,N,N',N'-tetraethyl-2,8-bis(hexadec-7-enyl)nonanediamide (PubChem CID 91497210) has the molecular formula C49H94N2O2 and a molecular weight of 743.30 g/mol. Its IUPAC name is N,N,N',N'-tetraethyl-2,8-bis(hexadec-7-enyl)nonanediamide.

Molecular Properties

Compound NameN,N,N',N'-tetraethyl-2,8-bis(hexadec-7-enyl)nonanediamide
PubChem CID91497210
Molecular FormulaC49H94N2O2
Molecular Weight743.30 g/mol
Exact Mass742.73
IUPAC NameN,N,N',N'-tetraethyl-2,8-bis(hexadec-7-enyl)nonanediamide
SMILESCCCCCCCCC=CCCCCCCC(CCCCCC(CCCCCCC=CCCCCCCCC)C(=O)N(CC)CC)C(=O)N(CC)CC
InChIInChI=1S/C49H94N2O2/c1-7-13-15-17-19-21-23-25-27-29-31-33-35-38-42-46(48(52)50(9-3)10-4)44-40-37-41-45-47(49(53)51(11-5)12-6)43-39-36-34-32-30-28-26-24-22-20-18-16-14-8-2/h25-28,46-47H,7-24,29-45H2,1-6H3
InChIKeyULRVGYNTWNDPEV-UHFFFAOYSA-N
XLogP15.20
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.30
LogP ≤ 515.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

N,N-diethyl-2-octyldodecanamide
CID 54517458
2-icos-11-enyltetracos-15-enoic acid
CID 54547643
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
(Z)-3-(diethylcarbamoyl)dodec-5-enoic acid
CID 177410422
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
(Z)-12-hydroxy-N,N-bis(hydroxymethyl)-2-propyloctadec-9-enamide
CID 139887026
N,N,N',N'-tetraethyl-2,8-bis[8-[(2S,3S)-3-octyloxiran-2-yl]octyl]nonanediamide
CID 90908048
2-hexadecylicos-11-enamide
CID 173011844
2-[(Z)-12-methyltetradec-7-enyl]octadecanoic acid
CID 174214794
19,21-di(heptadecyl)nonatriaconta-6,9,30,33-tetraen-20-one
CID 123225204
sodium (Z)-2-hexadecyloctadec-9-enoate
CID 174999007

Frequently Asked Questions

What is the IUPAC name of N,N,N',N'-tetraethyl-2,8-bis(hexadec-7-enyl)nonanediamide?
The IUPAC name of N,N,N',N'-tetraethyl-2,8-bis(hexadec-7-enyl)nonanediamide (CID 91497210) is N,N,N',N'-tetraethyl-2,8-bis(hexadec-7-enyl)nonanediamide.
What is the SMILES notation for N,N,N',N'-tetraethyl-2,8-bis(hexadec-7-enyl)nonanediamide?
The canonical SMILES for N,N,N',N'-tetraethyl-2,8-bis(hexadec-7-enyl)nonanediamide is CCCCCCCCC=CCCCCCCC(CCCCCC(CCCCCCC=CCCCCCCCC)C(=O)N(CC)CC)C(=O)N(CC)CC.
What is the InChIKey of N,N,N',N'-tetraethyl-2,8-bis(hexadec-7-enyl)nonanediamide?
The InChIKey is ULRVGYNTWNDPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H94N2O2/c1-7-13-15-17-19-21-23-25-27-29-31-33-35-38-42-46(48(52)50(9-3)10-4)44-40-37-41-45-47(49(53)51(11-5)12-6)43-39-36-34-32-30-28-26-24-22-20-18-16-14-8-2/h25-28,46-47H,7-24,29-45H2,1-6H3.
What are the key properties of N,N,N',N'-tetraethyl-2,8-bis(hexadec-7-enyl)nonanediamide?
N,N,N',N'-tetraethyl-2,8-bis(hexadec-7-enyl)nonanediamide has a molecular weight of 743.30 g/mol, XLogP of 15.20, 40 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N',N'-tetraethyl-2,8-bis(hexadec-7-enyl)nonanediamide is sourced from PubChem (CID 91497210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).