1-N-(2,2-dimethyl-6-methylideneoctan-3-yl)-1-N'-[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;ethane;N-ethyl-4-methyl-3-methylideneoct-1-en-7-yn-2-amine;propane

C52H96N4 — CID 143352052

IUPAC1-N-(2,2-dimethyl-6-methylideneoctan-3-yl)-1-N'-[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;ethane;N-ethyl-4-methyl-3-methylideneoct-1-en-7-yn-2-amine;propane
SMILESC#CCCC(C)C(=C)C(=C)NCC.C=C(CC)CCC(NC(=C)NC(C(=C)N1C[C@H]2[C@@H](C1C(=C)C)C2(C)C)C1(C)CCCCC1)C(C)(C)C.CC.CC.CCC
InChIInChI=1S/C33H57N3.C12H19N.C3H8.2C2H6/c1-13-23(4)17-18-27(31(7,8)9)34-25(6)35-30(33(12)19-15-14-16-20-33)24(5)36-21-26-28(32(26,10)11)29(36)22(2)3;1-6-8-9-10(3)11(4)12(5)13-7-2;1-3-2;2*1-2/h26-30,34-35H,2,4-6,13-21H2,1,3,7-12H3;1,10,13H,4-5,7-9H2,2-3H3;3H2,1-2H3;2*1-2H3/t26-,27?,28-,29?,30?;;;;/m0..../s1
InChIKeySMCSXHOCFMFXHC-CTGXMRMDSA-N
MW777.37 g/mol
LogP14.37
Rot. Bonds18

About 1-N-(2,2-dimethyl-6-methylideneoctan-3-yl)-1-N'-[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;ethane;N-ethyl-4-methyl-3-methylideneoct-1-en-7-yn-2-amine;propane

1-N-(2,2-dimethyl-6-methylideneoctan-3-yl)-1-N'-[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;ethane;N-ethyl-4-methyl-3-methylideneoct-1-en-7-yn-2-amine;propane (PubChem CID 143352052) has the molecular formula C52H96N4 and a molecular weight of 777.37 g/mol. Its IUPAC name is 1-N-(2,2-dimethyl-6-methylideneoctan-3-yl)-1-N'-[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;ethane;N-ethyl-4-methyl-3-methylideneoct-1-en-7-yn-2-amine;propane.

Molecular Properties

Compound Name1-N-(2,2-dimethyl-6-methylideneoctan-3-yl)-1-N'-[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;ethane;N-ethyl-4-methyl-3-methylideneoct-1-en-7-yn-2-amine;propane
PubChem CID143352052
Molecular FormulaC52H96N4
Molecular Weight777.37 g/mol
Exact Mass776.76
IUPAC Name1-N-(2,2-dimethyl-6-methylideneoctan-3-yl)-1-N'-[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;ethane;N-ethyl-4-methyl-3-methylideneoct-1-en-7-yn-2-amine;propane
SMILESC#CCCC(C)C(=C)C(=C)NCC.C=C(CC)CCC(NC(=C)NC(C(=C)N1C[C@H]2[C@@H](C1C(=C)C)C2(C)C)C1(C)CCCCC1)C(C)(C)C.CC.CC.CCC
InChIInChI=1S/C33H57N3.C12H19N.C3H8.2C2H6/c1-13-23(4)17-18-27(31(7,8)9)34-25(6)35-30(33(12)19-15-14-16-20-33)24(5)36-21-26-28(32(26,10)11)29(36)22(2)3;1-6-8-9-10(3)11(4)12(5)13-7-2;1-3-2;2*1-2/h26-30,34-35H,2,4-6,13-21H2,1,3,7-12H3;1,10,13H,4-5,7-9H2,2-3H3;3H2,1-2H3;2*1-2H3/t26-,27?,28-,29?,30?;;;;/m0..../s1
InChIKeySMCSXHOCFMFXHC-CTGXMRMDSA-N
XLogP14.37
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.37
LogP ≤ 514.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2,2-dimethyl-6-methylideneoctan-3-yl)-1-N'-[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;ethane;N-ethyl-4-methyl-3-methylideneoct-1-en-7-yn-2-amine;propane?
The IUPAC name of 1-N-(2,2-dimethyl-6-methylideneoctan-3-yl)-1-N'-[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;ethane;N-ethyl-4-methyl-3-methylideneoct-1-en-7-yn-2-amine;propane (CID 143352052) is 1-N-(2,2-dimethyl-6-methylideneoctan-3-yl)-1-N'-[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;ethane;N-ethyl-4-methyl-3-methylideneoct-1-en-7-yn-2-amine;propane.
What is the SMILES notation for 1-N-(2,2-dimethyl-6-methylideneoctan-3-yl)-1-N'-[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;ethane;N-ethyl-4-methyl-3-methylideneoct-1-en-7-yn-2-amine;propane?
The canonical SMILES for 1-N-(2,2-dimethyl-6-methylideneoctan-3-yl)-1-N'-[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;ethane;N-ethyl-4-methyl-3-methylideneoct-1-en-7-yn-2-amine;propane is C#CCCC(C)C(=C)C(=C)NCC.C=C(CC)CCC(NC(=C)NC(C(=C)N1C[C@H]2[C@@H](C1C(=C)C)C2(C)C)C1(C)CCCCC1)C(C)(C)C.CC.CC.CCC.
What is the InChIKey of 1-N-(2,2-dimethyl-6-methylideneoctan-3-yl)-1-N'-[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;ethane;N-ethyl-4-methyl-3-methylideneoct-1-en-7-yn-2-amine;propane?
The InChIKey is SMCSXHOCFMFXHC-CTGXMRMDSA-N. The full InChI is InChI=1S/C33H57N3.C12H19N.C3H8.2C2H6/c1-13-23(4)17-18-27(31(7,8)9)34-25(6)35-30(33(12)19-15-14-16-20-33)24(5)36-21-26-28(32(26,10)11)29(36)22(2)3;1-6-8-9-10(3)11(4)12(5)13-7-2;1-3-2;2*1-2/h26-30,34-35H,2,4-6,13-21H2,1,3,7-12H3;1,10,13H,4-5,7-9H2,2-3H3;3H2,1-2H3;2*1-2H3/t26-,27?,28-,29?,30?;;;;/m0..../s1.
What are the key properties of 1-N-(2,2-dimethyl-6-methylideneoctan-3-yl)-1-N'-[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;ethane;N-ethyl-4-methyl-3-methylideneoct-1-en-7-yn-2-amine;propane?
1-N-(2,2-dimethyl-6-methylideneoctan-3-yl)-1-N'-[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;ethane;N-ethyl-4-methyl-3-methylideneoct-1-en-7-yn-2-amine;propane has a molecular weight of 777.37 g/mol, XLogP of 14.37, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,2-dimethyl-6-methylideneoctan-3-yl)-1-N'-[2-[(1R,5S)-6,6-dimethyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)prop-2-enyl]ethene-1,1-diamine;ethane;N-ethyl-4-methyl-3-methylideneoct-1-en-7-yn-2-amine;propane is sourced from PubChem (CID 143352052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).