2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine;(3Z,4Z)-3-ethylidenehexa-1,4-diene;prop-1-en-2-amine;prop-1-ene

C36H59N5 — CID 143343393

IUPAC2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine;(3Z,4Z)-3-ethylidenehexa-1,4-diene;prop-1-en-2-amine;prop-1-ene
SMILESC=C(C)N.C=C/N=C(/C(=C)NC/C1=C/C/C(N(C)C)=C(/C)CC=C1)C(NC)=C(C)C.C=CC.C=CC(/C=C\C)=C/C
InChIInChI=1S/C22H34N4.C8H12.C3H7N.C3H6/c1-9-24-22(21(23-6)16(2)3)18(5)25-15-19-12-10-11-17(4)20(14-13-19)26(7)8;1-4-7-8(5-2)6-3;1-3(2)4;1-3-2/h9-10,12-13,23,25H,1,5,11,14-15H2,2-4,6-8H3;4-7H,2H2,1,3H3;1,4H2,2H3;3H,1H2,2H3/b12-10?,19-13+,20-17+,24-22-;7-4-,8-6-;;
InChIKeyAHYGWUBJSSFIJN-PPXIROMMSA-N
MW561.90 g/mol
LogP8.67
Rot. Bonds10

About 2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine;(3Z,4Z)-3-ethylidenehexa-1,4-diene;prop-1-en-2-amine;prop-1-ene

2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine;(3Z,4Z)-3-ethylidenehexa-1,4-diene;prop-1-en-2-amine;prop-1-ene (PubChem CID 143343393) has the molecular formula C36H59N5 and a molecular weight of 561.90 g/mol. Its IUPAC name is 2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine;(3Z,4Z)-3-ethylidenehexa-1,4-diene;prop-1-en-2-amine;prop-1-ene.

Molecular Properties

Compound Name2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine;(3Z,4Z)-3-ethylidenehexa-1,4-diene;prop-1-en-2-amine;prop-1-ene
PubChem CID143343393
Molecular FormulaC36H59N5
Molecular Weight561.90 g/mol
Exact Mass561.48
IUPAC Name2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine;(3Z,4Z)-3-ethylidenehexa-1,4-diene;prop-1-en-2-amine;prop-1-ene
SMILESC=C(C)N.C=C/N=C(/C(=C)NC/C1=C/C/C(N(C)C)=C(/C)CC=C1)C(NC)=C(C)C.C=CC.C=CC(/C=C\C)=C/C
InChIInChI=1S/C22H34N4.C8H12.C3H7N.C3H6/c1-9-24-22(21(23-6)16(2)3)18(5)25-15-19-12-10-11-17(4)20(14-13-19)26(7)8;1-4-7-8(5-2)6-3;1-3(2)4;1-3-2/h9-10,12-13,23,25H,1,5,11,14-15H2,2-4,6-8H3;4-7H,2H2,1,3H3;1,4H2,2H3;3H,1H2,2H3/b12-10?,19-13+,20-17+,24-22-;7-4-,8-6-;;
InChIKeyAHYGWUBJSSFIJN-PPXIROMMSA-N
XLogP8.67
TPSA65.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.90
LogP ≤ 58.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine;(3Z,4Z)-3-ethylidenehexa-1,4-diene;prop-1-en-2-amine;prop-1-ene with MolForge

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Related Compounds

1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine
CID 143344551
ethenamine;(2E,4E)-5-ethenyl-2-methyl-6-methylidene-N-[(4Z)-3-[(E)-4-methyliminobut-2-en-2-yl]iminohexa-1,4-dien-2-yl]octa-2,4-dien-1-amine;2-methylprop-1-ene
CID 143343272
1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine;ethane;propane
CID 143344550
(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
(2E,4E,6E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine
CID 168936891
(2E,4E)-4-(1,4-diazepan-1-yl)-7-methyl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]octa-2,4,6-trien-3-amine
CID 168937042
(3Z)-5-N-[(Z)-2-[(E)-but-1-enyl]hex-3-enyl]-5-N-ethenyl-2-methyl-1-N-[(6E,8Z)-2-methyl-3-methyliminoundeca-1,4,6,8-tetraen-5-yl]hexa-3,5-diene-1,5-diamine
CID 173660703
(4E,6Z)-N-butyl-6-[[(3E,5Z,7Z)-6-ethylnona-3,5,7-trien-2-ylidene]amino]-5-methyl-3-propan-2-ylideneocta-1,4,6-trien-2-amine
CID 142919820
2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine
CID 143343394
[(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium
CID 145477159
7-[(3Z,5Z,6E,8Z)-2-amino-6-ethenyl-7-methyl-5-propylidenedodeca-1,3,6,8-tetraen-3-yl]-2,4-dimethyl-N-propylazocin-3-amine
CID 153557030

Frequently Asked Questions

What is the IUPAC name of 2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine;(3Z,4Z)-3-ethylidenehexa-1,4-diene;prop-1-en-2-amine;prop-1-ene?
The IUPAC name of 2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine;(3Z,4Z)-3-ethylidenehexa-1,4-diene;prop-1-en-2-amine;prop-1-ene (CID 143343393) is 2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine;(3Z,4Z)-3-ethylidenehexa-1,4-diene;prop-1-en-2-amine;prop-1-ene.
What is the SMILES notation for 2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine;(3Z,4Z)-3-ethylidenehexa-1,4-diene;prop-1-en-2-amine;prop-1-ene?
The canonical SMILES for 2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine;(3Z,4Z)-3-ethylidenehexa-1,4-diene;prop-1-en-2-amine;prop-1-ene is C=C(C)N.C=C/N=C(/C(=C)NC/C1=C/C/C(N(C)C)=C(/C)CC=C1)C(NC)=C(C)C.C=CC.C=CC(/C=C\C)=C/C.
What is the InChIKey of 2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine;(3Z,4Z)-3-ethylidenehexa-1,4-diene;prop-1-en-2-amine;prop-1-ene?
The InChIKey is AHYGWUBJSSFIJN-PPXIROMMSA-N. The full InChI is InChI=1S/C22H34N4.C8H12.C3H7N.C3H6/c1-9-24-22(21(23-6)16(2)3)18(5)25-15-19-12-10-11-17(4)20(14-13-19)26(7)8;1-4-7-8(5-2)6-3;1-3(2)4;1-3-2/h9-10,12-13,23,25H,1,5,11,14-15H2,2-4,6-8H3;4-7H,2H2,1,3H3;1,4H2,2H3;3H,1H2,2H3/b12-10?,19-13+,20-17+,24-22-;7-4-,8-6-;;.
What are the key properties of 2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine;(3Z,4Z)-3-ethylidenehexa-1,4-diene;prop-1-en-2-amine;prop-1-ene?
2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine;(3Z,4Z)-3-ethylidenehexa-1,4-diene;prop-1-en-2-amine;prop-1-ene has a molecular weight of 561.90 g/mol, XLogP of 8.67, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[(1E,4E)-4-(dimethylamino)-5-methylcycloocta-1,4,7-trien-1-yl]methyl]-3-ethenylimino-4-N,5-dimethylhexa-1,4-diene-2,4-diamine;(3Z,4Z)-3-ethylidenehexa-1,4-diene;prop-1-en-2-amine;prop-1-ene is sourced from PubChem (CID 143343393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).