1-N'-[(4S)-2,4-dimethylheptan-4-yl]-1-N-[2-methyl-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;4,6-dimethyl-3-methylideneoct-1-en-2-amine;ethane;(4S)-3-ethyl-2,5-dimethyl-4-propan-2-ylhept-1-ene

C53H109N3 — CID 143352288

IUPAC1-N'-[(4S)-2,4-dimethylheptan-4-yl]-1-N-[2-methyl-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;4,6-dimethyl-3-methylideneoct-1-en-2-amine;ethane;(4S)-3-ethyl-2,5-dimethyl-4-propan-2-ylhept-1-ene
SMILESC=C(C)C(CC)[C@@H](C(C)C)C(C)CC.C=C(N)C(=C)C(C)CC(C)CC.C=C(NC(C(=C)C)C1(C)CCCCC1)N[C@@](C)(CCC)CC(C)C.CC.CC.CC
InChIInChI=1S/C22H42N2.C14H28.C11H21N.3C2H6/c1-9-13-22(8,16-17(2)3)24-19(6)23-20(18(4)5)21(7)14-11-10-12-15-21;1-8-12(7)14(11(5)6)13(9-2)10(3)4;1-6-8(2)7-9(3)10(4)11(5)12;3*1-2/h17,20,23-24H,4,6,9-16H2,1-3,5,7-8H3;11-14H,3,8-9H2,1-2,4-7H3;8-9H,4-7,12H2,1-3H3;3*1-2H3/t20?,22-;12?,13?,14-;;;;/m00..../s1
InChIKeyYWIGMYUTUZZMMB-NCDNVQBRSA-N
MW788.48 g/mol
LogP17.23
Rot. Bonds21

About 1-N'-[(4S)-2,4-dimethylheptan-4-yl]-1-N-[2-methyl-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;4,6-dimethyl-3-methylideneoct-1-en-2-amine;ethane;(4S)-3-ethyl-2,5-dimethyl-4-propan-2-ylhept-1-ene

1-N'-[(4S)-2,4-dimethylheptan-4-yl]-1-N-[2-methyl-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;4,6-dimethyl-3-methylideneoct-1-en-2-amine;ethane;(4S)-3-ethyl-2,5-dimethyl-4-propan-2-ylhept-1-ene (PubChem CID 143352288) has the molecular formula C53H109N3 and a molecular weight of 788.48 g/mol. Its IUPAC name is 1-N'-[(4S)-2,4-dimethylheptan-4-yl]-1-N-[2-methyl-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;4,6-dimethyl-3-methylideneoct-1-en-2-amine;ethane;(4S)-3-ethyl-2,5-dimethyl-4-propan-2-ylhept-1-ene.

Molecular Properties

Compound Name1-N'-[(4S)-2,4-dimethylheptan-4-yl]-1-N-[2-methyl-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;4,6-dimethyl-3-methylideneoct-1-en-2-amine;ethane;(4S)-3-ethyl-2,5-dimethyl-4-propan-2-ylhept-1-ene
PubChem CID143352288
Molecular FormulaC53H109N3
Molecular Weight788.48 g/mol
Exact Mass787.86
IUPAC Name1-N'-[(4S)-2,4-dimethylheptan-4-yl]-1-N-[2-methyl-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;4,6-dimethyl-3-methylideneoct-1-en-2-amine;ethane;(4S)-3-ethyl-2,5-dimethyl-4-propan-2-ylhept-1-ene
SMILESC=C(C)C(CC)[C@@H](C(C)C)C(C)CC.C=C(N)C(=C)C(C)CC(C)CC.C=C(NC(C(=C)C)C1(C)CCCCC1)N[C@@](C)(CCC)CC(C)C.CC.CC.CC
InChIInChI=1S/C22H42N2.C14H28.C11H21N.3C2H6/c1-9-13-22(8,16-17(2)3)24-19(6)23-20(18(4)5)21(7)14-11-10-12-15-21;1-8-12(7)14(11(5)6)13(9-2)10(3)4;1-6-8(2)7-9(3)10(4)11(5)12;3*1-2/h17,20,23-24H,4,6,9-16H2,1-3,5,7-8H3;11-14H,3,8-9H2,1-2,4-7H3;8-9H,4-7,12H2,1-3H3;3*1-2H3/t20?,22-;12?,13?,14-;;;;/m00..../s1
InChIKeyYWIGMYUTUZZMMB-NCDNVQBRSA-N
XLogP17.23
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.48
LogP ≤ 517.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-N'-[(4S)-2,4-dimethylheptan-4-yl]-1-N-[2-methyl-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;4,6-dimethyl-3-methylideneoct-1-en-2-amine;ethane;(4S)-3-ethyl-2,5-dimethyl-4-propan-2-ylhept-1-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[(4S)-2,4-dimethylheptan-4-yl]-1-N-[2-methyl-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;4,6-dimethyl-3-methylideneoct-1-en-2-amine;ethane;(4S)-3-ethyl-2,5-dimethyl-4-propan-2-ylhept-1-ene?
The IUPAC name of 1-N'-[(4S)-2,4-dimethylheptan-4-yl]-1-N-[2-methyl-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;4,6-dimethyl-3-methylideneoct-1-en-2-amine;ethane;(4S)-3-ethyl-2,5-dimethyl-4-propan-2-ylhept-1-ene (CID 143352288) is 1-N'-[(4S)-2,4-dimethylheptan-4-yl]-1-N-[2-methyl-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;4,6-dimethyl-3-methylideneoct-1-en-2-amine;ethane;(4S)-3-ethyl-2,5-dimethyl-4-propan-2-ylhept-1-ene.
What is the SMILES notation for 1-N'-[(4S)-2,4-dimethylheptan-4-yl]-1-N-[2-methyl-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;4,6-dimethyl-3-methylideneoct-1-en-2-amine;ethane;(4S)-3-ethyl-2,5-dimethyl-4-propan-2-ylhept-1-ene?
The canonical SMILES for 1-N'-[(4S)-2,4-dimethylheptan-4-yl]-1-N-[2-methyl-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;4,6-dimethyl-3-methylideneoct-1-en-2-amine;ethane;(4S)-3-ethyl-2,5-dimethyl-4-propan-2-ylhept-1-ene is C=C(C)C(CC)[C@@H](C(C)C)C(C)CC.C=C(N)C(=C)C(C)CC(C)CC.C=C(NC(C(=C)C)C1(C)CCCCC1)N[C@@](C)(CCC)CC(C)C.CC.CC.CC.
What is the InChIKey of 1-N'-[(4S)-2,4-dimethylheptan-4-yl]-1-N-[2-methyl-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;4,6-dimethyl-3-methylideneoct-1-en-2-amine;ethane;(4S)-3-ethyl-2,5-dimethyl-4-propan-2-ylhept-1-ene?
The InChIKey is YWIGMYUTUZZMMB-NCDNVQBRSA-N. The full InChI is InChI=1S/C22H42N2.C14H28.C11H21N.3C2H6/c1-9-13-22(8,16-17(2)3)24-19(6)23-20(18(4)5)21(7)14-11-10-12-15-21;1-8-12(7)14(11(5)6)13(9-2)10(3)4;1-6-8(2)7-9(3)10(4)11(5)12;3*1-2/h17,20,23-24H,4,6,9-16H2,1-3,5,7-8H3;11-14H,3,8-9H2,1-2,4-7H3;8-9H,4-7,12H2,1-3H3;3*1-2H3/t20?,22-;12?,13?,14-;;;;/m00..../s1.
What are the key properties of 1-N'-[(4S)-2,4-dimethylheptan-4-yl]-1-N-[2-methyl-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;4,6-dimethyl-3-methylideneoct-1-en-2-amine;ethane;(4S)-3-ethyl-2,5-dimethyl-4-propan-2-ylhept-1-ene?
1-N'-[(4S)-2,4-dimethylheptan-4-yl]-1-N-[2-methyl-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;4,6-dimethyl-3-methylideneoct-1-en-2-amine;ethane;(4S)-3-ethyl-2,5-dimethyl-4-propan-2-ylhept-1-ene has a molecular weight of 788.48 g/mol, XLogP of 17.23, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[(4S)-2,4-dimethylheptan-4-yl]-1-N-[2-methyl-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;4,6-dimethyl-3-methylideneoct-1-en-2-amine;ethane;(4S)-3-ethyl-2,5-dimethyl-4-propan-2-ylhept-1-ene is sourced from PubChem (CID 143352288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).