(E)-3-octyl-N-(propan-2-ylideneamino)undecan-2-imine

C22H44N2 — CID 118634138

IUPAC(E)-3-octyl-N-(propan-2-ylideneamino)undecan-2-imine
SMILESCCCCCCCCC(CCCCCCCC)/C(C)=N/N=C(C)C
InChIInChI=1S/C22H44N2/c1-6-8-10-12-14-16-18-22(21(5)24-23-20(3)4)19-17-15-13-11-9-7-2/h22H,6-19H2,1-5H3/b24-21+
InChIKeyLFXHRHKWMHLQCR-DARPEHSRSA-N
MW336.61 g/mol
LogP7.96
Rot. Bonds16

About (E)-3-octyl-N-(propan-2-ylideneamino)undecan-2-imine

(E)-3-octyl-N-(propan-2-ylideneamino)undecan-2-imine (PubChem CID 118634138) has the molecular formula C22H44N2 and a molecular weight of 336.61 g/mol. Its IUPAC name is (E)-3-octyl-N-(propan-2-ylideneamino)undecan-2-imine.

Molecular Properties

Compound Name(E)-3-octyl-N-(propan-2-ylideneamino)undecan-2-imine
PubChem CID118634138
Molecular FormulaC22H44N2
Molecular Weight336.61 g/mol
Exact Mass336.35
IUPAC Name(E)-3-octyl-N-(propan-2-ylideneamino)undecan-2-imine
SMILESCCCCCCCCC(CCCCCCCC)/C(C)=N/N=C(C)C
InChIInChI=1S/C22H44N2/c1-6-8-10-12-14-16-18-22(21(5)24-23-20(3)4)19-17-15-13-11-9-7-2/h22H,6-19H2,1-5H3/b24-21+
InChIKeyLFXHRHKWMHLQCR-DARPEHSRSA-N
XLogP7.96
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.61
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methane;(NE)-N-(3-octylundecan-2-ylidene)hydroxylamine
CID 172958785
N-[(E)-3-heptyldecan-2-ylideneamino]-N-methylmethanamine
CID 130417058
3-pentylnonan-2-one
CID 21290467
3-butylundecan-2-one
CID 10922232
8-but-2-en-2-ylpentadecane
CID 174945434
decane;2-methyl-4-nonyltetradec-1-en-3-one
CID 160597515
22,24-di(henicosyl)pentatetracontan-23-one
CID 174350862
9,11-dipentylnonadecan-10-one
CID 174915946
11,13-diheptyltricosan-12-one
CID 175328104
2-butylnonanoate
CID 20977072
(2S)-2-butyloctanoate
CID 86308644
11,12,13-tris-decyltricos-11-ene
CID 173081565

Frequently Asked Questions

What is the IUPAC name of (E)-3-octyl-N-(propan-2-ylideneamino)undecan-2-imine?
The IUPAC name of (E)-3-octyl-N-(propan-2-ylideneamino)undecan-2-imine (CID 118634138) is (E)-3-octyl-N-(propan-2-ylideneamino)undecan-2-imine.
What is the SMILES notation for (E)-3-octyl-N-(propan-2-ylideneamino)undecan-2-imine?
The canonical SMILES for (E)-3-octyl-N-(propan-2-ylideneamino)undecan-2-imine is CCCCCCCCC(CCCCCCCC)/C(C)=N/N=C(C)C.
What is the InChIKey of (E)-3-octyl-N-(propan-2-ylideneamino)undecan-2-imine?
The InChIKey is LFXHRHKWMHLQCR-DARPEHSRSA-N. The full InChI is InChI=1S/C22H44N2/c1-6-8-10-12-14-16-18-22(21(5)24-23-20(3)4)19-17-15-13-11-9-7-2/h22H,6-19H2,1-5H3/b24-21+.
What are the key properties of (E)-3-octyl-N-(propan-2-ylideneamino)undecan-2-imine?
(E)-3-octyl-N-(propan-2-ylideneamino)undecan-2-imine has a molecular weight of 336.61 g/mol, XLogP of 7.96, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-octyl-N-(propan-2-ylideneamino)undecan-2-imine is sourced from PubChem (CID 118634138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).