(3Z)-4-N-[(E)-2-aminobut-1-enyl]-4-N-methyl-6-methylimino-7-N-(2-methylpropyl)octa-3,7-diene-2,4,7-triamine;butane;(3E)-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3-dien-3-amine;ethane;2-methylpentane

C41H84N6 — CID 143345758

IUPAC(3Z)-4-N-[(E)-2-aminobut-1-enyl]-4-N-methyl-6-methylimino-7-N-(2-methylpropyl)octa-3,7-diene-2,4,7-triamine;butane;(3E)-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3-dien-3-amine;ethane;2-methylpentane
SMILESC=C(NCC(C)C)/C(C/C(=C/C(C)N)N(C)/C=C(/N)CC)=N\C.C=C/C(=C(/C)CC)N(C)C(=C)C.CC.CCCC.CCCC(C)C
InChIInChI=1S/C18H35N5.C11H19N.C6H14.C4H10.C2H6/c1-8-16(20)12-23(7)17(9-14(4)19)10-18(21-6)15(5)22-11-13(2)3;1-7-10(5)11(8-2)12(6)9(3)4;1-4-5-6(2)3;1-3-4-2;1-2/h9,12-14,22H,5,8,10-11,19-20H2,1-4,6-7H3;8H,2-3,7H2,1,4-6H3;6H,4-5H2,1-3H3;3-4H2,1-2H3;1-2H3/b16-12+,17-9-,21-18-;11-10+;;;
InChIKeyBDNIPBRLWQPTJA-AJKDPLNTSA-N
MW661.16 g/mol
LogP11.18
Rot. Bonds17

About (3Z)-4-N-[(E)-2-aminobut-1-enyl]-4-N-methyl-6-methylimino-7-N-(2-methylpropyl)octa-3,7-diene-2,4,7-triamine;butane;(3E)-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3-dien-3-amine;ethane;2-methylpentane

(3Z)-4-N-[(E)-2-aminobut-1-enyl]-4-N-methyl-6-methylimino-7-N-(2-methylpropyl)octa-3,7-diene-2,4,7-triamine;butane;(3E)-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3-dien-3-amine;ethane;2-methylpentane (PubChem CID 143345758) has the molecular formula C41H84N6 and a molecular weight of 661.16 g/mol. Its IUPAC name is (3Z)-4-N-[(E)-2-aminobut-1-enyl]-4-N-methyl-6-methylimino-7-N-(2-methylpropyl)octa-3,7-diene-2,4,7-triamine;butane;(3E)-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3-dien-3-amine;ethane;2-methylpentane.

Molecular Properties

Compound Name(3Z)-4-N-[(E)-2-aminobut-1-enyl]-4-N-methyl-6-methylimino-7-N-(2-methylpropyl)octa-3,7-diene-2,4,7-triamine;butane;(3E)-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3-dien-3-amine;ethane;2-methylpentane
PubChem CID143345758
Molecular FormulaC41H84N6
Molecular Weight661.16 g/mol
Exact Mass660.68
IUPAC Name(3Z)-4-N-[(E)-2-aminobut-1-enyl]-4-N-methyl-6-methylimino-7-N-(2-methylpropyl)octa-3,7-diene-2,4,7-triamine;butane;(3E)-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3-dien-3-amine;ethane;2-methylpentane
SMILESC=C(NCC(C)C)/C(C/C(=C/C(C)N)N(C)/C=C(/N)CC)=N\C.C=C/C(=C(/C)CC)N(C)C(=C)C.CC.CCCC.CCCC(C)C
InChIInChI=1S/C18H35N5.C11H19N.C6H14.C4H10.C2H6/c1-8-16(20)12-23(7)17(9-14(4)19)10-18(21-6)15(5)22-11-13(2)3;1-7-10(5)11(8-2)12(6)9(3)4;1-4-5-6(2)3;1-3-4-2;1-2/h9,12-14,22H,5,8,10-11,19-20H2,1-4,6-7H3;8H,2-3,7H2,1,4-6H3;6H,4-5H2,1-3H3;3-4H2,1-2H3;1-2H3/b16-12+,17-9-,21-18-;11-10+;;;
InChIKeyBDNIPBRLWQPTJA-AJKDPLNTSA-N
XLogP11.18
TPSA82.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.16
LogP ≤ 511.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3Z)-4-N-[(E)-2-aminobut-1-enyl]-4-N-methyl-6-methylimino-7-N-(2-methylpropyl)octa-3,7-diene-2,4,7-triamine;butane;(3E)-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3-dien-3-amine;ethane;2-methylpentane with MolForge

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Related Compounds

(3Z,5Z)-2-[(5E)-5-butylidene-3-(N-ethenyl-C-methylcarbonimidoyl)-2H-pyrrol-1-yl]-9-fluoro-5,8-dimethylnona-3,5-diene-3,6-diamine
CID 130390370
N'-[7-(4-aminobutylimino)-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl]butane-1,4-diamine
CID 101917798
N'-[7-(6-aminohexylimino)-4-propan-2-ylcyclohepta-1,3,5-trien-1-yl]hexane-1,6-diamine
CID 101917799
(2R)-3-[(Z)-2-aminoprop-1-enyl]imino-N-[1-[2-[(2E,4Z,7Z)-6-methylidenenona-2,4,7-trien-2-yl]cyclopropyl]ethenyl]pent-4-en-2-amine
CID 88998058
[4-Ethyl-5-methylimino-11-(prop-2-enylamino)trideca-3,7,10,12-tetraen-3-yl]-methyl-methylideneazanium
CID 91589718
N'-[4-[(6-cyclohexa-1,5-dien-1-ylimino-4-imino-3-methylcyclohex-2-en-1-ylidene)amino]-6-methylcyclohexa-2,4-dien-1-yl]hexane-1,6-diamine
CID 123314455
(3Z,5E,9E)-8-[(Z)-4-(butan-2-ylamino)but-2-en-2-yl]imino-N-ethyl-6-methylundeca-1,3,5,9-tetraen-2-amine
CID 132185571
(3Z,5E)-2-N-[(3Z)-3-butan-2-ylidene-4-methyliminocyclohexa-1,5-dien-1-yl]-6-N-(2,5-dimethylheptan-3-yl)-3-ethenyl-5-methylhepta-1,3,5-triene-2,6-diamine
CID 134187705
N-ethenyl-2-[1-[(2E,4Z)-3-(N-ethenyl-C-methylcarbonimidoyl)hexa-2,4-dien-2-yl]-2-prop-2-enylpyrrolidin-3-yl]ethanamine
CID 134485767
(1E,3E,5Z)-3-ethynyl-N,N,N',5-tetramethyl-2-(2-methyl-3-methyliminopropyl)-N'-[(Z)-4-[[2-methyl-3-(2-methylpropylamino)but-3-enylidene]amino]but-3-en-2-yl]octa-1,3,5-triene-1,8-diamine
CID 138528305
(4E,6E)-6-(3,5-dimethyl-2H-pyrrol-4-yl)-N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-methylideneocta-4,6-dien-4-amine
CID 138565172
2-methyl-3-[(3E)-2-(2-methyl-1,2-dihydropyridin-6-yl)-5-prop-1-enylnona-1,3-dien-3-yl]-5-prop-1-en-2-yl-2H-indole
CID 139419064

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-N-[(E)-2-aminobut-1-enyl]-4-N-methyl-6-methylimino-7-N-(2-methylpropyl)octa-3,7-diene-2,4,7-triamine;butane;(3E)-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3-dien-3-amine;ethane;2-methylpentane?
The IUPAC name of (3Z)-4-N-[(E)-2-aminobut-1-enyl]-4-N-methyl-6-methylimino-7-N-(2-methylpropyl)octa-3,7-diene-2,4,7-triamine;butane;(3E)-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3-dien-3-amine;ethane;2-methylpentane (CID 143345758) is (3Z)-4-N-[(E)-2-aminobut-1-enyl]-4-N-methyl-6-methylimino-7-N-(2-methylpropyl)octa-3,7-diene-2,4,7-triamine;butane;(3E)-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3-dien-3-amine;ethane;2-methylpentane.
What is the SMILES notation for (3Z)-4-N-[(E)-2-aminobut-1-enyl]-4-N-methyl-6-methylimino-7-N-(2-methylpropyl)octa-3,7-diene-2,4,7-triamine;butane;(3E)-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3-dien-3-amine;ethane;2-methylpentane?
The canonical SMILES for (3Z)-4-N-[(E)-2-aminobut-1-enyl]-4-N-methyl-6-methylimino-7-N-(2-methylpropyl)octa-3,7-diene-2,4,7-triamine;butane;(3E)-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3-dien-3-amine;ethane;2-methylpentane is C=C(NCC(C)C)/C(C/C(=C/C(C)N)N(C)/C=C(/N)CC)=N\C.C=C/C(=C(/C)CC)N(C)C(=C)C.CC.CCCC.CCCC(C)C.
What is the InChIKey of (3Z)-4-N-[(E)-2-aminobut-1-enyl]-4-N-methyl-6-methylimino-7-N-(2-methylpropyl)octa-3,7-diene-2,4,7-triamine;butane;(3E)-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3-dien-3-amine;ethane;2-methylpentane?
The InChIKey is BDNIPBRLWQPTJA-AJKDPLNTSA-N. The full InChI is InChI=1S/C18H35N5.C11H19N.C6H14.C4H10.C2H6/c1-8-16(20)12-23(7)17(9-14(4)19)10-18(21-6)15(5)22-11-13(2)3;1-7-10(5)11(8-2)12(6)9(3)4;1-4-5-6(2)3;1-3-4-2;1-2/h9,12-14,22H,5,8,10-11,19-20H2,1-4,6-7H3;8H,2-3,7H2,1,4-6H3;6H,4-5H2,1-3H3;3-4H2,1-2H3;1-2H3/b16-12+,17-9-,21-18-;11-10+;;;.
What are the key properties of (3Z)-4-N-[(E)-2-aminobut-1-enyl]-4-N-methyl-6-methylimino-7-N-(2-methylpropyl)octa-3,7-diene-2,4,7-triamine;butane;(3E)-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3-dien-3-amine;ethane;2-methylpentane?
(3Z)-4-N-[(E)-2-aminobut-1-enyl]-4-N-methyl-6-methylimino-7-N-(2-methylpropyl)octa-3,7-diene-2,4,7-triamine;butane;(3E)-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3-dien-3-amine;ethane;2-methylpentane has a molecular weight of 661.16 g/mol, XLogP of 11.18, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-N-[(E)-2-aminobut-1-enyl]-4-N-methyl-6-methylimino-7-N-(2-methylpropyl)octa-3,7-diene-2,4,7-triamine;butane;(3E)-N,4-dimethyl-N-prop-1-en-2-ylhexa-1,3-dien-3-amine;ethane;2-methylpentane is sourced from PubChem (CID 143345758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).