(2E,4Z)-N-but-1-en-2-yl-3-methylhepta-2,4-dien-2-amine;N-[1-[(E)-2-[[(3E,5Z)-3,5-dimethylocta-3,5-dien-7-ynyl]amino]pent-1-en-3-ylideneamino]ethenyl]-N'-methyl-N-[3-(methylamino)buta-1,3-dien-2-yl]ethanimidamide;ethane;prop-1-ene

C42H70N6 — CID 143342903

IUPAC(2E,4Z)-N-but-1-en-2-yl-3-methylhepta-2,4-dien-2-amine;N-[1-[(E)-2-[[(3E,5Z)-3,5-dimethylocta-3,5-dien-7-ynyl]amino]pent-1-en-3-ylideneamino]ethenyl]-N'-methyl-N-[3-(methylamino)buta-1,3-dien-2-yl]ethanimidamide;ethane;prop-1-ene
SMILESC#C/C=C(C)\C=C(/C)CCNC(=C)/C(CC)=N/C(=C)N(C(=C)C(=C)NC)/C(C)=N/C.C=C(CC)N/C(C)=C(C)/C=C\CC.C=CC.CC
InChIInChI=1S/C25H37N5.C12H21N.C3H6.C2H6/c1-12-14-18(3)17-19(4)15-16-28-21(6)25(13-2)29-24(9)30(23(8)27-11)22(7)20(5)26-10;1-6-8-9-10(3)12(5)13-11(4)7-2;1-3-2;1-2/h1,14,17,26,28H,5-7,9,13,15-16H2,2-4,8,10-11H3;8-9,13H,4,6-7H2,1-3,5H3;3H,1H2,2H3;1-2H3/b18-14-,19-17+,27-23+,29-25+;9-8-,12-10+;;
InChIKeyDICSIDLSVKNDHK-HPKMDTKNSA-N
MW659.06 g/mol
LogP10.90
Rot. Bonds17

About (2E,4Z)-N-but-1-en-2-yl-3-methylhepta-2,4-dien-2-amine;N-[1-[(E)-2-[[(3E,5Z)-3,5-dimethylocta-3,5-dien-7-ynyl]amino]pent-1-en-3-ylideneamino]ethenyl]-N'-methyl-N-[3-(methylamino)buta-1,3-dien-2-yl]ethanimidamide;ethane;prop-1-ene

(2E,4Z)-N-but-1-en-2-yl-3-methylhepta-2,4-dien-2-amine;N-[1-[(E)-2-[[(3E,5Z)-3,5-dimethylocta-3,5-dien-7-ynyl]amino]pent-1-en-3-ylideneamino]ethenyl]-N'-methyl-N-[3-(methylamino)buta-1,3-dien-2-yl]ethanimidamide;ethane;prop-1-ene (PubChem CID 143342903) has the molecular formula C42H70N6 and a molecular weight of 659.06 g/mol. Its IUPAC name is (2E,4Z)-N-but-1-en-2-yl-3-methylhepta-2,4-dien-2-amine;N-[1-[(E)-2-[[(3E,5Z)-3,5-dimethylocta-3,5-dien-7-ynyl]amino]pent-1-en-3-ylideneamino]ethenyl]-N'-methyl-N-[3-(methylamino)buta-1,3-dien-2-yl]ethanimidamide;ethane;prop-1-ene.

Molecular Properties

Compound Name(2E,4Z)-N-but-1-en-2-yl-3-methylhepta-2,4-dien-2-amine;N-[1-[(E)-2-[[(3E,5Z)-3,5-dimethylocta-3,5-dien-7-ynyl]amino]pent-1-en-3-ylideneamino]ethenyl]-N'-methyl-N-[3-(methylamino)buta-1,3-dien-2-yl]ethanimidamide;ethane;prop-1-ene
PubChem CID143342903
Molecular FormulaC42H70N6
Molecular Weight659.06 g/mol
Exact Mass658.57
IUPAC Name(2E,4Z)-N-but-1-en-2-yl-3-methylhepta-2,4-dien-2-amine;N-[1-[(E)-2-[[(3E,5Z)-3,5-dimethylocta-3,5-dien-7-ynyl]amino]pent-1-en-3-ylideneamino]ethenyl]-N'-methyl-N-[3-(methylamino)buta-1,3-dien-2-yl]ethanimidamide;ethane;prop-1-ene
SMILESC#C/C=C(C)\C=C(/C)CCNC(=C)/C(CC)=N/C(=C)N(C(=C)C(=C)NC)/C(C)=N/C.C=C(CC)N/C(C)=C(C)/C=C\CC.C=CC.CC
InChIInChI=1S/C25H37N5.C12H21N.C3H6.C2H6/c1-12-14-18(3)17-19(4)15-16-28-21(6)25(13-2)29-24(9)30(23(8)27-11)22(7)20(5)26-10;1-6-8-9-10(3)12(5)13-11(4)7-2;1-3-2;1-2/h1,14,17,26,28H,5-7,9,13,15-16H2,2-4,8,10-11H3;8-9,13H,4,6-7H2,1-3,5H3;3H,1H2,2H3;1-2H3/b18-14-,19-17+,27-23+,29-25+;9-8-,12-10+;;
InChIKeyDICSIDLSVKNDHK-HPKMDTKNSA-N
XLogP10.90
TPSA64.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.06
LogP ≤ 510.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2E,4Z)-N-but-1-en-2-yl-3-methylhepta-2,4-dien-2-amine;N-[1-[(E)-2-[[(3E,5Z)-3,5-dimethylocta-3,5-dien-7-ynyl]amino]pent-1-en-3-ylideneamino]ethenyl]-N'-methyl-N-[3-(methylamino)buta-1,3-dien-2-yl]ethanimidamide;ethane;prop-1-ene with MolForge

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Launch Full Analysis

Related Compounds

3-(but-1-en-2-ylamino)-N-[(4Z,6E,10E,12Z)-6-ethylidene-14-[1-[methylaminomethyl(propyl)amino]propan-2-ylideneamino]-11-propyltetradeca-4,10,12-trien-7-yn-2-yl]-N'-methylpropanimidamide
CID 134270611
(3E,5Z)-N-butyl-7-(5-ethenylimino-7-methylimino-1,2-dihydroazepin-2-yl)-N-ethylocta-3,5,7-trien-4-amine
CID 137257099
acetylene;ethane;(3E)-2-ethenyl-1-ethyl-1-methyl-3-(3-methylbut-3-en-2-ylidene)guanidine;(2E,4E)-5-ethenyl-N,2,4-trimethylocta-2,4,7-trien-1-amine;(3Z,5E)-6-methyl-1-N,5-N-bis(prop-1-en-2-yl)nona-3,5-dien-8-yne-1,5-diamine
CID 143342325
(3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine;ethane
CID 143346807
3-[[4-[1-[1-(3-ethyl-5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethylamino]ethenyl]-1-methyl-7-[1-[(2-methyl-3H-cyclohepta[b]pyrrol-7-yl)methylamino]ethenyl]-5H-1,3-diazepin-2-ylidene]amino]buta-1,3-dien-2-amine
CID 143347242
N-[1-[(E)-2-[[(3E,5Z)-3,5-dimethylocta-3,5-dien-7-ynyl]amino]pent-1-en-3-ylideneamino]ethenyl]-N'-methyl-N-[3-(methylamino)buta-1,3-dien-2-yl]ethanimidamide
CID 143342904
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
(3E)-1-[2-[[(5E)-2,6-dimethyl-5-(propan-2-ylideneamino)octa-2,5-dienyl]amino]prop-2-enyl]-3-[2-[[(3E)-6-ethenyl-3-methylocta-3,5,7-trien-2-yl]amino]hexa-1,5-dien-3-ylidene]-1-methyl-2-prop-1-en-2-ylguanidine
CID 143346808

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-N-but-1-en-2-yl-3-methylhepta-2,4-dien-2-amine;N-[1-[(E)-2-[[(3E,5Z)-3,5-dimethylocta-3,5-dien-7-ynyl]amino]pent-1-en-3-ylideneamino]ethenyl]-N'-methyl-N-[3-(methylamino)buta-1,3-dien-2-yl]ethanimidamide;ethane;prop-1-ene?
The IUPAC name of (2E,4Z)-N-but-1-en-2-yl-3-methylhepta-2,4-dien-2-amine;N-[1-[(E)-2-[[(3E,5Z)-3,5-dimethylocta-3,5-dien-7-ynyl]amino]pent-1-en-3-ylideneamino]ethenyl]-N'-methyl-N-[3-(methylamino)buta-1,3-dien-2-yl]ethanimidamide;ethane;prop-1-ene (CID 143342903) is (2E,4Z)-N-but-1-en-2-yl-3-methylhepta-2,4-dien-2-amine;N-[1-[(E)-2-[[(3E,5Z)-3,5-dimethylocta-3,5-dien-7-ynyl]amino]pent-1-en-3-ylideneamino]ethenyl]-N'-methyl-N-[3-(methylamino)buta-1,3-dien-2-yl]ethanimidamide;ethane;prop-1-ene.
What is the SMILES notation for (2E,4Z)-N-but-1-en-2-yl-3-methylhepta-2,4-dien-2-amine;N-[1-[(E)-2-[[(3E,5Z)-3,5-dimethylocta-3,5-dien-7-ynyl]amino]pent-1-en-3-ylideneamino]ethenyl]-N'-methyl-N-[3-(methylamino)buta-1,3-dien-2-yl]ethanimidamide;ethane;prop-1-ene?
The canonical SMILES for (2E,4Z)-N-but-1-en-2-yl-3-methylhepta-2,4-dien-2-amine;N-[1-[(E)-2-[[(3E,5Z)-3,5-dimethylocta-3,5-dien-7-ynyl]amino]pent-1-en-3-ylideneamino]ethenyl]-N'-methyl-N-[3-(methylamino)buta-1,3-dien-2-yl]ethanimidamide;ethane;prop-1-ene is C#C/C=C(C)\C=C(/C)CCNC(=C)/C(CC)=N/C(=C)N(C(=C)C(=C)NC)/C(C)=N/C.C=C(CC)N/C(C)=C(C)/C=C\CC.C=CC.CC.
What is the InChIKey of (2E,4Z)-N-but-1-en-2-yl-3-methylhepta-2,4-dien-2-amine;N-[1-[(E)-2-[[(3E,5Z)-3,5-dimethylocta-3,5-dien-7-ynyl]amino]pent-1-en-3-ylideneamino]ethenyl]-N'-methyl-N-[3-(methylamino)buta-1,3-dien-2-yl]ethanimidamide;ethane;prop-1-ene?
The InChIKey is DICSIDLSVKNDHK-HPKMDTKNSA-N. The full InChI is InChI=1S/C25H37N5.C12H21N.C3H6.C2H6/c1-12-14-18(3)17-19(4)15-16-28-21(6)25(13-2)29-24(9)30(23(8)27-11)22(7)20(5)26-10;1-6-8-9-10(3)12(5)13-11(4)7-2;1-3-2;1-2/h1,14,17,26,28H,5-7,9,13,15-16H2,2-4,8,10-11H3;8-9,13H,4,6-7H2,1-3,5H3;3H,1H2,2H3;1-2H3/b18-14-,19-17+,27-23+,29-25+;9-8-,12-10+;;.
What are the key properties of (2E,4Z)-N-but-1-en-2-yl-3-methylhepta-2,4-dien-2-amine;N-[1-[(E)-2-[[(3E,5Z)-3,5-dimethylocta-3,5-dien-7-ynyl]amino]pent-1-en-3-ylideneamino]ethenyl]-N'-methyl-N-[3-(methylamino)buta-1,3-dien-2-yl]ethanimidamide;ethane;prop-1-ene?
(2E,4Z)-N-but-1-en-2-yl-3-methylhepta-2,4-dien-2-amine;N-[1-[(E)-2-[[(3E,5Z)-3,5-dimethylocta-3,5-dien-7-ynyl]amino]pent-1-en-3-ylideneamino]ethenyl]-N'-methyl-N-[3-(methylamino)buta-1,3-dien-2-yl]ethanimidamide;ethane;prop-1-ene has a molecular weight of 659.06 g/mol, XLogP of 10.90, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-N-but-1-en-2-yl-3-methylhepta-2,4-dien-2-amine;N-[1-[(E)-2-[[(3E,5Z)-3,5-dimethylocta-3,5-dien-7-ynyl]amino]pent-1-en-3-ylideneamino]ethenyl]-N'-methyl-N-[3-(methylamino)buta-1,3-dien-2-yl]ethanimidamide;ethane;prop-1-ene is sourced from PubChem (CID 143342903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).