4-N-[1-[(1S,5R)-3-[3-amino-3-(1-methylcyclohexyl)prop-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-6-methyl-3-methylidenehept-1-ene-2,4-diamine;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;propane

C42H81N5 — CID 143352751

IUPAC4-N-[1-[(1S,5R)-3-[3-amino-3-(1-methylcyclohexyl)prop-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-6-methyl-3-methylidenehept-1-ene-2,4-diamine;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;propane
SMILESC=C(C)NC(CCC)C(C)(C)C.C=C(N)C(=C)C(CC(C)C)NC(=C)C1[C@H]2C[C@H]2CN1C(=C)C(N)C1(C)CCCCC1.CC.CCC
InChIInChI=1S/C26H44N4.C11H23N.C3H8.C2H6/c1-16(2)13-23(17(3)18(4)27)29-19(5)24-22-14-21(22)15-30(24)20(6)25(28)26(7)11-9-8-10-12-26;1-7-8-10(11(4,5)6)12-9(2)3;1-3-2;1-2/h16,21-25,29H,3-6,8-15,27-28H2,1-2,7H3;10,12H,2,7-8H2,1,3-6H3;3H2,1-2H3;1-2H3/t21-,22-,23?,24?,25?;;;/m0.../s1
InChIKeyYHSOLUKNVKBLRD-NKBUSCGASA-N
MW656.14 g/mol
LogP10.43
Rot. Bonds14

About 4-N-[1-[(1S,5R)-3-[3-amino-3-(1-methylcyclohexyl)prop-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-6-methyl-3-methylidenehept-1-ene-2,4-diamine;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;propane

4-N-[1-[(1S,5R)-3-[3-amino-3-(1-methylcyclohexyl)prop-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-6-methyl-3-methylidenehept-1-ene-2,4-diamine;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;propane (PubChem CID 143352751) has the molecular formula C42H81N5 and a molecular weight of 656.14 g/mol. Its IUPAC name is 4-N-[1-[(1S,5R)-3-[3-amino-3-(1-methylcyclohexyl)prop-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-6-methyl-3-methylidenehept-1-ene-2,4-diamine;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;propane.

Molecular Properties

Compound Name4-N-[1-[(1S,5R)-3-[3-amino-3-(1-methylcyclohexyl)prop-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-6-methyl-3-methylidenehept-1-ene-2,4-diamine;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;propane
PubChem CID143352751
Molecular FormulaC42H81N5
Molecular Weight656.14 g/mol
Exact Mass655.65
IUPAC Name4-N-[1-[(1S,5R)-3-[3-amino-3-(1-methylcyclohexyl)prop-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-6-methyl-3-methylidenehept-1-ene-2,4-diamine;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;propane
SMILESC=C(C)NC(CCC)C(C)(C)C.C=C(N)C(=C)C(CC(C)C)NC(=C)C1[C@H]2C[C@H]2CN1C(=C)C(N)C1(C)CCCCC1.CC.CCC
InChIInChI=1S/C26H44N4.C11H23N.C3H8.C2H6/c1-16(2)13-23(17(3)18(4)27)29-19(5)24-22-14-21(22)15-30(24)20(6)25(28)26(7)11-9-8-10-12-26;1-7-8-10(11(4,5)6)12-9(2)3;1-3-2;1-2/h16,21-25,29H,3-6,8-15,27-28H2,1-2,7H3;10,12H,2,7-8H2,1,3-6H3;3H2,1-2H3;1-2H3/t21-,22-,23?,24?,25?;;;/m0.../s1
InChIKeyYHSOLUKNVKBLRD-NKBUSCGASA-N
XLogP10.43
TPSA79.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.14
LogP ≤ 510.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-N-[1-[(1S,5R)-3-[3-amino-3-(1-methylcyclohexyl)prop-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-6-methyl-3-methylidenehept-1-ene-2,4-diamine;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[(1S,5R)-3-[3-amino-3-(1-methylcyclohexyl)prop-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-6-methyl-3-methylidenehept-1-ene-2,4-diamine;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;propane?
The IUPAC name of 4-N-[1-[(1S,5R)-3-[3-amino-3-(1-methylcyclohexyl)prop-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-6-methyl-3-methylidenehept-1-ene-2,4-diamine;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;propane (CID 143352751) is 4-N-[1-[(1S,5R)-3-[3-amino-3-(1-methylcyclohexyl)prop-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-6-methyl-3-methylidenehept-1-ene-2,4-diamine;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;propane.
What is the SMILES notation for 4-N-[1-[(1S,5R)-3-[3-amino-3-(1-methylcyclohexyl)prop-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-6-methyl-3-methylidenehept-1-ene-2,4-diamine;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;propane?
The canonical SMILES for 4-N-[1-[(1S,5R)-3-[3-amino-3-(1-methylcyclohexyl)prop-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-6-methyl-3-methylidenehept-1-ene-2,4-diamine;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;propane is C=C(C)NC(CCC)C(C)(C)C.C=C(N)C(=C)C(CC(C)C)NC(=C)C1[C@H]2C[C@H]2CN1C(=C)C(N)C1(C)CCCCC1.CC.CCC.
What is the InChIKey of 4-N-[1-[(1S,5R)-3-[3-amino-3-(1-methylcyclohexyl)prop-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-6-methyl-3-methylidenehept-1-ene-2,4-diamine;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;propane?
The InChIKey is YHSOLUKNVKBLRD-NKBUSCGASA-N. The full InChI is InChI=1S/C26H44N4.C11H23N.C3H8.C2H6/c1-16(2)13-23(17(3)18(4)27)29-19(5)24-22-14-21(22)15-30(24)20(6)25(28)26(7)11-9-8-10-12-26;1-7-8-10(11(4,5)6)12-9(2)3;1-3-2;1-2/h16,21-25,29H,3-6,8-15,27-28H2,1-2,7H3;10,12H,2,7-8H2,1,3-6H3;3H2,1-2H3;1-2H3/t21-,22-,23?,24?,25?;;;/m0.../s1.
What are the key properties of 4-N-[1-[(1S,5R)-3-[3-amino-3-(1-methylcyclohexyl)prop-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-6-methyl-3-methylidenehept-1-ene-2,4-diamine;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;propane?
4-N-[1-[(1S,5R)-3-[3-amino-3-(1-methylcyclohexyl)prop-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-6-methyl-3-methylidenehept-1-ene-2,4-diamine;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;propane has a molecular weight of 656.14 g/mol, XLogP of 10.43, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[(1S,5R)-3-[3-amino-3-(1-methylcyclohexyl)prop-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-6-methyl-3-methylidenehept-1-ene-2,4-diamine;2,2-dimethyl-N-prop-1-en-2-ylhexan-3-amine;ethane;propane is sourced from PubChem (CID 143352751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).