(3Z)-2-N-but-3-enyl-6-N-[(2E,4Z)-2-ethenyl-4-methylhexa-2,4-dienyl]-5-methylidene-3-(2-methyl-5-methylidene-4H-imidazol-1-yl)hepta-1,3,6-triene-2,6-diamine;2-(6-ethenyl-5-methyl-2,3,4,7-tetrahydroazepin-1-yl)-4-ethynyl-3-methylidenecyclobuten-1-amine;prop-1-ene

C45H62N6 — CID 143346524

IUPAC(3Z)-2-N-but-3-enyl-6-N-[(2E,4Z)-2-ethenyl-4-methylhexa-2,4-dienyl]-5-methylidene-3-(2-methyl-5-methylidene-4H-imidazol-1-yl)hepta-1,3,6-triene-2,6-diamine;2-(6-ethenyl-5-methyl-2,3,4,7-tetrahydroazepin-1-yl)-4-ethynyl-3-methylidenecyclobuten-1-amine;prop-1-ene
SMILESC#CC1C(=C)C(N2CCCC(C)=C(C=C)C2)=C1N.C=CC.C=CCCNC(=C)/C(=C/C(=C)C(=C)NC/C(C=C)=C/C(C)=C\C)N1C(=C)CN=C1C
InChIInChI=1S/C26H36N4.C16H20N2.C3H6/c1-10-13-14-27-23(8)26(30-21(6)17-29-24(30)9)16-20(5)22(7)28-18-25(12-3)15-19(4)11-2;1-5-13-10-18(9-7-8-11(13)3)16-12(4)14(6-2)15(16)17;1-3-2/h10-12,15-16,27-28H,1,3,5-8,13-14,17-18H2,2,4,9H3;2,5,14H,1,4,7-10,17H2,3H3;3H,1H2,2H3/b19-11-,25-15+,26-16-;;
InChIKeyLBAXRWUUHSKDIA-KEAXQDDHSA-N
MW687.03 g/mol
LogP9.30
Rot. Bonds15

About (3Z)-2-N-but-3-enyl-6-N-[(2E,4Z)-2-ethenyl-4-methylhexa-2,4-dienyl]-5-methylidene-3-(2-methyl-5-methylidene-4H-imidazol-1-yl)hepta-1,3,6-triene-2,6-diamine;2-(6-ethenyl-5-methyl-2,3,4,7-tetrahydroazepin-1-yl)-4-ethynyl-3-methylidenecyclobuten-1-amine;prop-1-ene

(3Z)-2-N-but-3-enyl-6-N-[(2E,4Z)-2-ethenyl-4-methylhexa-2,4-dienyl]-5-methylidene-3-(2-methyl-5-methylidene-4H-imidazol-1-yl)hepta-1,3,6-triene-2,6-diamine;2-(6-ethenyl-5-methyl-2,3,4,7-tetrahydroazepin-1-yl)-4-ethynyl-3-methylidenecyclobuten-1-amine;prop-1-ene (PubChem CID 143346524) has the molecular formula C45H62N6 and a molecular weight of 687.03 g/mol. Its IUPAC name is (3Z)-2-N-but-3-enyl-6-N-[(2E,4Z)-2-ethenyl-4-methylhexa-2,4-dienyl]-5-methylidene-3-(2-methyl-5-methylidene-4H-imidazol-1-yl)hepta-1,3,6-triene-2,6-diamine;2-(6-ethenyl-5-methyl-2,3,4,7-tetrahydroazepin-1-yl)-4-ethynyl-3-methylidenecyclobuten-1-amine;prop-1-ene.

Molecular Properties

Compound Name(3Z)-2-N-but-3-enyl-6-N-[(2E,4Z)-2-ethenyl-4-methylhexa-2,4-dienyl]-5-methylidene-3-(2-methyl-5-methylidene-4H-imidazol-1-yl)hepta-1,3,6-triene-2,6-diamine;2-(6-ethenyl-5-methyl-2,3,4,7-tetrahydroazepin-1-yl)-4-ethynyl-3-methylidenecyclobuten-1-amine;prop-1-ene
PubChem CID143346524
Molecular FormulaC45H62N6
Molecular Weight687.03 g/mol
Exact Mass686.50
IUPAC Name(3Z)-2-N-but-3-enyl-6-N-[(2E,4Z)-2-ethenyl-4-methylhexa-2,4-dienyl]-5-methylidene-3-(2-methyl-5-methylidene-4H-imidazol-1-yl)hepta-1,3,6-triene-2,6-diamine;2-(6-ethenyl-5-methyl-2,3,4,7-tetrahydroazepin-1-yl)-4-ethynyl-3-methylidenecyclobuten-1-amine;prop-1-ene
SMILESC#CC1C(=C)C(N2CCCC(C)=C(C=C)C2)=C1N.C=CC.C=CCCNC(=C)/C(=C/C(=C)C(=C)NC/C(C=C)=C/C(C)=C\C)N1C(=C)CN=C1C
InChIInChI=1S/C26H36N4.C16H20N2.C3H6/c1-10-13-14-27-23(8)26(30-21(6)17-29-24(30)9)16-20(5)22(7)28-18-25(12-3)15-19(4)11-2;1-5-13-10-18(9-7-8-11(13)3)16-12(4)14(6-2)15(16)17;1-3-2/h10-12,15-16,27-28H,1,3,5-8,13-14,17-18H2,2,4,9H3;2,5,14H,1,4,7-10,17H2,3H3;3H,1H2,2H3/b19-11-,25-15+,26-16-;;
InChIKeyLBAXRWUUHSKDIA-KEAXQDDHSA-N
XLogP9.30
TPSA68.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.03
LogP ≤ 59.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3Z)-2-N-but-3-enyl-6-N-[(2E,4Z)-2-ethenyl-4-methylhexa-2,4-dienyl]-5-methylidene-3-(2-methyl-5-methylidene-4H-imidazol-1-yl)hepta-1,3,6-triene-2,6-diamine;2-(6-ethenyl-5-methyl-2,3,4,7-tetrahydroazepin-1-yl)-4-ethynyl-3-methylidenecyclobuten-1-amine;prop-1-ene with MolForge

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Related Compounds

N-[(3Z)-5-[(6Z)-2-[(3R)-3-ethyl-1-methylpyrrolidin-2-yl]-5,11-dimethylidene-1,3-diazacyclotetradeca-1,6,8,9,12-pentaen-8-yl]hexa-3,5-dienyl]-N'-methyl-2-[3-(methylamino)prop-1-en-2-yl-(3-methylbutan-2-yl)amino]ethanimidamide
CID 173881042
N'-(3-aminopent-1-en-4-yn-2-yl)-N-[2-[[(E)-3-(4-ethyl-2-methyl-3H-pyrrol-5-yl)-2-methylprop-2-enyl]amino]prop-2-enyl]-N-methylethanimidamide
CID 143343417

Frequently Asked Questions

What is the IUPAC name of (3Z)-2-N-but-3-enyl-6-N-[(2E,4Z)-2-ethenyl-4-methylhexa-2,4-dienyl]-5-methylidene-3-(2-methyl-5-methylidene-4H-imidazol-1-yl)hepta-1,3,6-triene-2,6-diamine;2-(6-ethenyl-5-methyl-2,3,4,7-tetrahydroazepin-1-yl)-4-ethynyl-3-methylidenecyclobuten-1-amine;prop-1-ene?
The IUPAC name of (3Z)-2-N-but-3-enyl-6-N-[(2E,4Z)-2-ethenyl-4-methylhexa-2,4-dienyl]-5-methylidene-3-(2-methyl-5-methylidene-4H-imidazol-1-yl)hepta-1,3,6-triene-2,6-diamine;2-(6-ethenyl-5-methyl-2,3,4,7-tetrahydroazepin-1-yl)-4-ethynyl-3-methylidenecyclobuten-1-amine;prop-1-ene (CID 143346524) is (3Z)-2-N-but-3-enyl-6-N-[(2E,4Z)-2-ethenyl-4-methylhexa-2,4-dienyl]-5-methylidene-3-(2-methyl-5-methylidene-4H-imidazol-1-yl)hepta-1,3,6-triene-2,6-diamine;2-(6-ethenyl-5-methyl-2,3,4,7-tetrahydroazepin-1-yl)-4-ethynyl-3-methylidenecyclobuten-1-amine;prop-1-ene.
What is the SMILES notation for (3Z)-2-N-but-3-enyl-6-N-[(2E,4Z)-2-ethenyl-4-methylhexa-2,4-dienyl]-5-methylidene-3-(2-methyl-5-methylidene-4H-imidazol-1-yl)hepta-1,3,6-triene-2,6-diamine;2-(6-ethenyl-5-methyl-2,3,4,7-tetrahydroazepin-1-yl)-4-ethynyl-3-methylidenecyclobuten-1-amine;prop-1-ene?
The canonical SMILES for (3Z)-2-N-but-3-enyl-6-N-[(2E,4Z)-2-ethenyl-4-methylhexa-2,4-dienyl]-5-methylidene-3-(2-methyl-5-methylidene-4H-imidazol-1-yl)hepta-1,3,6-triene-2,6-diamine;2-(6-ethenyl-5-methyl-2,3,4,7-tetrahydroazepin-1-yl)-4-ethynyl-3-methylidenecyclobuten-1-amine;prop-1-ene is C#CC1C(=C)C(N2CCCC(C)=C(C=C)C2)=C1N.C=CC.C=CCCNC(=C)/C(=C/C(=C)C(=C)NC/C(C=C)=C/C(C)=C\C)N1C(=C)CN=C1C.
What is the InChIKey of (3Z)-2-N-but-3-enyl-6-N-[(2E,4Z)-2-ethenyl-4-methylhexa-2,4-dienyl]-5-methylidene-3-(2-methyl-5-methylidene-4H-imidazol-1-yl)hepta-1,3,6-triene-2,6-diamine;2-(6-ethenyl-5-methyl-2,3,4,7-tetrahydroazepin-1-yl)-4-ethynyl-3-methylidenecyclobuten-1-amine;prop-1-ene?
The InChIKey is LBAXRWUUHSKDIA-KEAXQDDHSA-N. The full InChI is InChI=1S/C26H36N4.C16H20N2.C3H6/c1-10-13-14-27-23(8)26(30-21(6)17-29-24(30)9)16-20(5)22(7)28-18-25(12-3)15-19(4)11-2;1-5-13-10-18(9-7-8-11(13)3)16-12(4)14(6-2)15(16)17;1-3-2/h10-12,15-16,27-28H,1,3,5-8,13-14,17-18H2,2,4,9H3;2,5,14H,1,4,7-10,17H2,3H3;3H,1H2,2H3/b19-11-,25-15+,26-16-;;.
What are the key properties of (3Z)-2-N-but-3-enyl-6-N-[(2E,4Z)-2-ethenyl-4-methylhexa-2,4-dienyl]-5-methylidene-3-(2-methyl-5-methylidene-4H-imidazol-1-yl)hepta-1,3,6-triene-2,6-diamine;2-(6-ethenyl-5-methyl-2,3,4,7-tetrahydroazepin-1-yl)-4-ethynyl-3-methylidenecyclobuten-1-amine;prop-1-ene?
(3Z)-2-N-but-3-enyl-6-N-[(2E,4Z)-2-ethenyl-4-methylhexa-2,4-dienyl]-5-methylidene-3-(2-methyl-5-methylidene-4H-imidazol-1-yl)hepta-1,3,6-triene-2,6-diamine;2-(6-ethenyl-5-methyl-2,3,4,7-tetrahydroazepin-1-yl)-4-ethynyl-3-methylidenecyclobuten-1-amine;prop-1-ene has a molecular weight of 687.03 g/mol, XLogP of 9.30, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-N-but-3-enyl-6-N-[(2E,4Z)-2-ethenyl-4-methylhexa-2,4-dienyl]-5-methylidene-3-(2-methyl-5-methylidene-4H-imidazol-1-yl)hepta-1,3,6-triene-2,6-diamine;2-(6-ethenyl-5-methyl-2,3,4,7-tetrahydroazepin-1-yl)-4-ethynyl-3-methylidenecyclobuten-1-amine;prop-1-ene is sourced from PubChem (CID 143346524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).