2,3-dimethylhexane;4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine

C43H75N3 — CID 143352555

IUPAC2,3-dimethylhexane;4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine
SMILESC=CCNC(=C)C(=C)C(CCCC)NC(=C)C1C(C(=C)C(NC(=C)C)C2(C)CCCCC2)CC2C1C2(C)C.CCCC(C)C(C)C
InChIInChI=1S/C35H57N3.C8H18/c1-12-14-18-30(24(5)26(7)36-21-13-2)38-27(8)31-28(22-29-32(31)34(29,9)10)25(6)33(37-23(3)4)35(11)19-16-15-17-20-35;1-5-6-8(4)7(2)3/h13,28-33,36-38H,2-3,5-8,12,14-22H2,1,4,9-11H3;7-8H,5-6H2,1-4H3
InChIKeyDBLYWSWEGSXJOH-UHFFFAOYSA-N
MW634.09 g/mol
LogP11.50
Rot. Bonds19

About 2,3-dimethylhexane;4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine

2,3-dimethylhexane;4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine (PubChem CID 143352555) has the molecular formula C43H75N3 and a molecular weight of 634.09 g/mol. Its IUPAC name is 2,3-dimethylhexane;4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine.

Molecular Properties

Compound Name2,3-dimethylhexane;4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine
PubChem CID143352555
Molecular FormulaC43H75N3
Molecular Weight634.09 g/mol
Exact Mass633.60
IUPAC Name2,3-dimethylhexane;4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine
SMILESC=CCNC(=C)C(=C)C(CCCC)NC(=C)C1C(C(=C)C(NC(=C)C)C2(C)CCCCC2)CC2C1C2(C)C.CCCC(C)C(C)C
InChIInChI=1S/C35H57N3.C8H18/c1-12-14-18-30(24(5)26(7)36-21-13-2)38-27(8)31-28(22-29-32(31)34(29,9)10)25(6)33(37-23(3)4)35(11)19-16-15-17-20-35;1-5-6-8(4)7(2)3/h13,28-33,36-38H,2-3,5-8,12,14-22H2,1,4,9-11H3;7-8H,5-6H2,1-4H3
InChIKeyDBLYWSWEGSXJOH-UHFFFAOYSA-N
XLogP11.50
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.09
LogP ≤ 511.50
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 2,3-dimethylhexane;4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylhexane;4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine?
The IUPAC name of 2,3-dimethylhexane;4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine (CID 143352555) is 2,3-dimethylhexane;4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine.
What is the SMILES notation for 2,3-dimethylhexane;4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine?
The canonical SMILES for 2,3-dimethylhexane;4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine is C=CCNC(=C)C(=C)C(CCCC)NC(=C)C1C(C(=C)C(NC(=C)C)C2(C)CCCCC2)CC2C1C2(C)C.CCCC(C)C(C)C.
What is the InChIKey of 2,3-dimethylhexane;4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine?
The InChIKey is DBLYWSWEGSXJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H57N3.C8H18/c1-12-14-18-30(24(5)26(7)36-21-13-2)38-27(8)31-28(22-29-32(31)34(29,9)10)25(6)33(37-23(3)4)35(11)19-16-15-17-20-35;1-5-6-8(4)7(2)3/h13,28-33,36-38H,2-3,5-8,12,14-22H2,1,4,9-11H3;7-8H,5-6H2,1-4H3.
What are the key properties of 2,3-dimethylhexane;4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine?
2,3-dimethylhexane;4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine has a molecular weight of 634.09 g/mol, XLogP of 11.50, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylhexane;4-N-[1-[6,6-dimethyl-3-[3-(1-methylcyclohexyl)-3-(prop-1-en-2-ylamino)prop-1-en-2-yl]-2-bicyclo[3.1.0]hexanyl]ethenyl]-3-methylidene-2-N-prop-2-enyloct-1-ene-2,4-diamine is sourced from PubChem (CID 143352555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).