N-butan-2-yltetradec-1-en-2-amine;ethane;(E)-5-ethyl-7-methylidenetetradec-4-en-6-imine;methane

C38H78N2 — CID 172567519

IUPACN-butan-2-yltetradec-1-en-2-amine;ethane;(E)-5-ethyl-7-methylidenetetradec-4-en-6-imine;methane
SMILESC.C=C(CCCCCCCCCCCC)NC(C)CC.CC.[H]/N=C(C(=C)CCCCCCC)/C(=C/CCC)CC
InChIInChI=1S/C18H37N.C17H31N.C2H6.CH4/c1-5-7-8-9-10-11-12-13-14-15-16-18(4)19-17(3)6-2;1-5-8-10-11-12-13-15(4)17(18)16(7-3)14-9-6-2;1-2;/h17,19H,4-16H2,1-3H3;14,18H,4-13H2,1-3H3;1-2H3;1H4/b;16-14+,18-17+;;
InChIKeyNAQRAJIQAIETCR-VMCRGBOWSA-N
MW563.06 g/mol
LogP13.92
Rot. Bonds25

About N-butan-2-yltetradec-1-en-2-amine;ethane;(E)-5-ethyl-7-methylidenetetradec-4-en-6-imine;methane

N-butan-2-yltetradec-1-en-2-amine;ethane;(E)-5-ethyl-7-methylidenetetradec-4-en-6-imine;methane (PubChem CID 172567519) has the molecular formula C38H78N2 and a molecular weight of 563.06 g/mol. Its IUPAC name is N-butan-2-yltetradec-1-en-2-amine;ethane;(E)-5-ethyl-7-methylidenetetradec-4-en-6-imine;methane.

Molecular Properties

Compound NameN-butan-2-yltetradec-1-en-2-amine;ethane;(E)-5-ethyl-7-methylidenetetradec-4-en-6-imine;methane
PubChem CID172567519
Molecular FormulaC38H78N2
Molecular Weight563.06 g/mol
Exact Mass562.62
IUPAC NameN-butan-2-yltetradec-1-en-2-amine;ethane;(E)-5-ethyl-7-methylidenetetradec-4-en-6-imine;methane
SMILESC.C=C(CCCCCCCCCCCC)NC(C)CC.CC.[H]/N=C(C(=C)CCCCCCC)/C(=C/CCC)CC
InChIInChI=1S/C18H37N.C17H31N.C2H6.CH4/c1-5-7-8-9-10-11-12-13-14-15-16-18(4)19-17(3)6-2;1-5-8-10-11-12-13-15(4)17(18)16(7-3)14-9-6-2;1-2;/h17,19H,4-16H2,1-3H3;14,18H,4-13H2,1-3H3;1-2H3;1H4/b;16-14+,18-17+;;
InChIKeyNAQRAJIQAIETCR-VMCRGBOWSA-N
XLogP13.92
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.06
LogP ≤ 513.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-(2-pentyliminopropylidene)dec-2-en-2-amine
CID 59120187
1-N-ethyl-6-imino-8-methylnon-7-ene-1,5-diamine
CID 91539250
N'-heptatriaconta-6,9,28,31-tetraen-19-yl-2-methyliminobutane-1,4-diamine
CID 123916330
4-N-[(E)-1-(3-methyl-2H-pyrrol-5-yl)but-1-enyl]-2-N-pentan-2-ylhept-1-ene-2,4-diamine
CID 129171596
N-[(E)-2,2-dimethyl-8-methylidene-3-methyliminoundec-4-en-5-yl]cyclopropanamine
CID 134299377
4-N-[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl]-1-N,1-N-dimethylpent-4-ene-1,4-diamine
CID 139297433
N-[2-(7-methyl-2-pentyl-4H-azepin-6-yl)ethyl]prop-1-en-2-amine
CID 139384277
ethane;4-N-[(5Z)-5-ethylidene-3-methyl-6-methyliminocyclohexa-1,3-dien-1-yl]pentane-1,4-diamine
CID 144946989
(10Z)-10-methyl-N-pent-1-en-3-ylnonadeca-1,10-dien-2-amine
CID 145648908
5-N-[(10Z)-10,11-dimethylnonadeca-1,10-dien-2-yl]-6-methylhepta-1,6-diene-2,5-diamine
CID 145648917
(10Z,13Z)-N-but-3-en-2-yl-13,14-dimethylicosa-1,10,13-trien-2-amine
CID 145648920
5-methylidene-9-N,9-N-bis[(9Z,12Z)-octadeca-9,12-dienyl]dec-9-ene-1,9-diamine
CID 146350038

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yltetradec-1-en-2-amine;ethane;(E)-5-ethyl-7-methylidenetetradec-4-en-6-imine;methane?
The IUPAC name of N-butan-2-yltetradec-1-en-2-amine;ethane;(E)-5-ethyl-7-methylidenetetradec-4-en-6-imine;methane (CID 172567519) is N-butan-2-yltetradec-1-en-2-amine;ethane;(E)-5-ethyl-7-methylidenetetradec-4-en-6-imine;methane.
What is the SMILES notation for N-butan-2-yltetradec-1-en-2-amine;ethane;(E)-5-ethyl-7-methylidenetetradec-4-en-6-imine;methane?
The canonical SMILES for N-butan-2-yltetradec-1-en-2-amine;ethane;(E)-5-ethyl-7-methylidenetetradec-4-en-6-imine;methane is C.C=C(CCCCCCCCCCCC)NC(C)CC.CC.[H]/N=C(C(=C)CCCCCCC)/C(=C/CCC)CC.
What is the InChIKey of N-butan-2-yltetradec-1-en-2-amine;ethane;(E)-5-ethyl-7-methylidenetetradec-4-en-6-imine;methane?
The InChIKey is NAQRAJIQAIETCR-VMCRGBOWSA-N. The full InChI is InChI=1S/C18H37N.C17H31N.C2H6.CH4/c1-5-7-8-9-10-11-12-13-14-15-16-18(4)19-17(3)6-2;1-5-8-10-11-12-13-15(4)17(18)16(7-3)14-9-6-2;1-2;/h17,19H,4-16H2,1-3H3;14,18H,4-13H2,1-3H3;1-2H3;1H4/b;16-14+,18-17+;;.
What are the key properties of N-butan-2-yltetradec-1-en-2-amine;ethane;(E)-5-ethyl-7-methylidenetetradec-4-en-6-imine;methane?
N-butan-2-yltetradec-1-en-2-amine;ethane;(E)-5-ethyl-7-methylidenetetradec-4-en-6-imine;methane has a molecular weight of 563.06 g/mol, XLogP of 13.92, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yltetradec-1-en-2-amine;ethane;(E)-5-ethyl-7-methylidenetetradec-4-en-6-imine;methane is sourced from PubChem (CID 172567519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).