N-butyldecan-1-amine;ethane;N-[1-(1-ethenylpyrrolidin-2-yl)ethenyl]prop-2-en-1-amine;(3E)-4-ethyl-3-(2-methylbutylidene)cyclohexene;3-methylpentane

C46H91N3 — CID 142013186

IUPACN-butyldecan-1-amine;ethane;N-[1-(1-ethenylpyrrolidin-2-yl)ethenyl]prop-2-en-1-amine;(3E)-4-ethyl-3-(2-methylbutylidene)cyclohexene;3-methylpentane
SMILESC=CCNC(=C)C1CCCN1C=C.CC.CCC(C)/C=C1/C=CCCC1CC.CCC(C)CC.CCCCCCCCCCNCCCC
InChIInChI=1S/C14H31N.C13H22.C11H18N2.C6H14.C2H6/c1-3-5-7-8-9-10-11-12-14-15-13-6-4-2;1-4-11(3)10-13-9-7-6-8-12(13)5-2;1-4-8-12-10(3)11-7-6-9-13(11)5-2;1-4-6(3)5-2;1-2/h15H,3-14H2,1-2H3;7,9-12H,4-6,8H2,1-3H3;4-5,11-12H,1-3,6-9H2;6H,4-5H2,1-3H3;1-2H3/b;13-10-;;;
InChIKeyQWIHCMKMYPJFFC-FHVAJVEBSA-N
MW686.26 g/mol
LogP14.20
Rot. Bonds22

About N-butyldecan-1-amine;ethane;N-[1-(1-ethenylpyrrolidin-2-yl)ethenyl]prop-2-en-1-amine;(3E)-4-ethyl-3-(2-methylbutylidene)cyclohexene;3-methylpentane

N-butyldecan-1-amine;ethane;N-[1-(1-ethenylpyrrolidin-2-yl)ethenyl]prop-2-en-1-amine;(3E)-4-ethyl-3-(2-methylbutylidene)cyclohexene;3-methylpentane (PubChem CID 142013186) has the molecular formula C46H91N3 and a molecular weight of 686.26 g/mol. Its IUPAC name is N-butyldecan-1-amine;ethane;N-[1-(1-ethenylpyrrolidin-2-yl)ethenyl]prop-2-en-1-amine;(3E)-4-ethyl-3-(2-methylbutylidene)cyclohexene;3-methylpentane.

Molecular Properties

Compound NameN-butyldecan-1-amine;ethane;N-[1-(1-ethenylpyrrolidin-2-yl)ethenyl]prop-2-en-1-amine;(3E)-4-ethyl-3-(2-methylbutylidene)cyclohexene;3-methylpentane
PubChem CID142013186
Molecular FormulaC46H91N3
Molecular Weight686.26 g/mol
Exact Mass685.72
IUPAC NameN-butyldecan-1-amine;ethane;N-[1-(1-ethenylpyrrolidin-2-yl)ethenyl]prop-2-en-1-amine;(3E)-4-ethyl-3-(2-methylbutylidene)cyclohexene;3-methylpentane
SMILESC=CCNC(=C)C1CCCN1C=C.CC.CCC(C)/C=C1/C=CCCC1CC.CCC(C)CC.CCCCCCCCCCNCCCC
InChIInChI=1S/C14H31N.C13H22.C11H18N2.C6H14.C2H6/c1-3-5-7-8-9-10-11-12-14-15-13-6-4-2;1-4-11(3)10-13-9-7-6-8-12(13)5-2;1-4-8-12-10(3)11-7-6-9-13(11)5-2;1-4-6(3)5-2;1-2/h15H,3-14H2,1-2H3;7,9-12H,4-6,8H2,1-3H3;4-5,11-12H,1-3,6-9H2;6H,4-5H2,1-3H3;1-2H3/b;13-10-;;;
InChIKeyQWIHCMKMYPJFFC-FHVAJVEBSA-N
XLogP14.20
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.26
LogP ≤ 514.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-Methyl-7H-pyrido(2,3-c)carbazolium iodide
CID 153663
4-Methyl-5-(3-methylbut-1-en-2-yl)-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene
CID 20505350
4-Methyl-6-prop-2-enyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,12-tetraene
CID 20505365
4-Methyl-5-prop-2-enyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene
CID 20505368
5-Hexyl-4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene
CID 20505385
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1,5-Diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene
CID 67838306
1,5,13-Triazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene
CID 67843301
11-Methyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene
CID 68127379
11-(2-Methylprop-2-enyl)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene;hydrochloride
CID 68128461
11-(3-Methylbut-2-enyl)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene;hydrochloride
CID 68128645
11-(2-Methylpropyl)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaene;hydrochloride
CID 68128706

Frequently Asked Questions

What is the IUPAC name of N-butyldecan-1-amine;ethane;N-[1-(1-ethenylpyrrolidin-2-yl)ethenyl]prop-2-en-1-amine;(3E)-4-ethyl-3-(2-methylbutylidene)cyclohexene;3-methylpentane?
The IUPAC name of N-butyldecan-1-amine;ethane;N-[1-(1-ethenylpyrrolidin-2-yl)ethenyl]prop-2-en-1-amine;(3E)-4-ethyl-3-(2-methylbutylidene)cyclohexene;3-methylpentane (CID 142013186) is N-butyldecan-1-amine;ethane;N-[1-(1-ethenylpyrrolidin-2-yl)ethenyl]prop-2-en-1-amine;(3E)-4-ethyl-3-(2-methylbutylidene)cyclohexene;3-methylpentane.
What is the SMILES notation for N-butyldecan-1-amine;ethane;N-[1-(1-ethenylpyrrolidin-2-yl)ethenyl]prop-2-en-1-amine;(3E)-4-ethyl-3-(2-methylbutylidene)cyclohexene;3-methylpentane?
The canonical SMILES for N-butyldecan-1-amine;ethane;N-[1-(1-ethenylpyrrolidin-2-yl)ethenyl]prop-2-en-1-amine;(3E)-4-ethyl-3-(2-methylbutylidene)cyclohexene;3-methylpentane is C=CCNC(=C)C1CCCN1C=C.CC.CCC(C)/C=C1/C=CCCC1CC.CCC(C)CC.CCCCCCCCCCNCCCC.
What is the InChIKey of N-butyldecan-1-amine;ethane;N-[1-(1-ethenylpyrrolidin-2-yl)ethenyl]prop-2-en-1-amine;(3E)-4-ethyl-3-(2-methylbutylidene)cyclohexene;3-methylpentane?
The InChIKey is QWIHCMKMYPJFFC-FHVAJVEBSA-N. The full InChI is InChI=1S/C14H31N.C13H22.C11H18N2.C6H14.C2H6/c1-3-5-7-8-9-10-11-12-14-15-13-6-4-2;1-4-11(3)10-13-9-7-6-8-12(13)5-2;1-4-8-12-10(3)11-7-6-9-13(11)5-2;1-4-6(3)5-2;1-2/h15H,3-14H2,1-2H3;7,9-12H,4-6,8H2,1-3H3;4-5,11-12H,1-3,6-9H2;6H,4-5H2,1-3H3;1-2H3/b;13-10-;;;.
What are the key properties of N-butyldecan-1-amine;ethane;N-[1-(1-ethenylpyrrolidin-2-yl)ethenyl]prop-2-en-1-amine;(3E)-4-ethyl-3-(2-methylbutylidene)cyclohexene;3-methylpentane?
N-butyldecan-1-amine;ethane;N-[1-(1-ethenylpyrrolidin-2-yl)ethenyl]prop-2-en-1-amine;(3E)-4-ethyl-3-(2-methylbutylidene)cyclohexene;3-methylpentane has a molecular weight of 686.26 g/mol, XLogP of 14.20, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyldecan-1-amine;ethane;N-[1-(1-ethenylpyrrolidin-2-yl)ethenyl]prop-2-en-1-amine;(3E)-4-ethyl-3-(2-methylbutylidene)cyclohexene;3-methylpentane is sourced from PubChem (CID 142013186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).