ethane;2-methylbuta-1,3-diene;N-methylcyclopropanamine;N-methyl-1-(1-methylcycloheptyl)-2-[(1S,5R)-6-methyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-amine;2-methylpentane;propane;2,2,7-trimethyl-N-prop-1-en-2-yloct-7-en-3-amine

C57H114N4 — CID 143353085

IUPACethane;2-methylbuta-1,3-diene;N-methylcyclopropanamine;N-methyl-1-(1-methylcycloheptyl)-2-[(1S,5R)-6-methyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-amine;2-methylpentane;propane;2,2,7-trimethyl-N-prop-1-en-2-yloct-7-en-3-amine
SMILESC=C(C)C1[C@H]2C(C)[C@H]2CN1C(=C)C(NC)C1(C)CCCCCC1.C=C(C)CCCC(NC(=C)C)C(C)(C)C.C=CC(=C)C.CC.CC.CCC.CCCC(C)C.CNC1CC1
InChIInChI=1S/C21H36N2.C14H27N.C6H14.C5H8.C4H9N.C3H8.2C2H6/c1-14(2)19-18-15(3)17(18)13-23(19)16(4)20(22-6)21(5)11-9-7-8-10-12-21;1-11(2)9-8-10-13(14(5,6)7)15-12(3)4;1-4-5-6(2)3;1-4-5(2)3;1-5-4-2-3-4;1-3-2;2*1-2/h15,17-20,22H,1,4,7-13H2,2-3,5-6H3;13,15H,1,3,8-10H2,2,4-7H3;6H,4-5H2,1-3H3;4H,1-2H2,3H3;4-5H,2-3H2,1H3;3H2,1-2H3;2*1-2H3/t15?,17-,18+,19?,20?;;;;;;;/m1......./s1
InChIKeyKNKZRPNBDQYZEV-DARDQCRNSA-N
MW855.57 g/mol
LogP16.89
Rot. Bonds15

About ethane;2-methylbuta-1,3-diene;N-methylcyclopropanamine;N-methyl-1-(1-methylcycloheptyl)-2-[(1S,5R)-6-methyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-amine;2-methylpentane;propane;2,2,7-trimethyl-N-prop-1-en-2-yloct-7-en-3-amine

ethane;2-methylbuta-1,3-diene;N-methylcyclopropanamine;N-methyl-1-(1-methylcycloheptyl)-2-[(1S,5R)-6-methyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-amine;2-methylpentane;propane;2,2,7-trimethyl-N-prop-1-en-2-yloct-7-en-3-amine (PubChem CID 143353085) has the molecular formula C57H114N4 and a molecular weight of 855.57 g/mol. Its IUPAC name is ethane;2-methylbuta-1,3-diene;N-methylcyclopropanamine;N-methyl-1-(1-methylcycloheptyl)-2-[(1S,5R)-6-methyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-amine;2-methylpentane;propane;2,2,7-trimethyl-N-prop-1-en-2-yloct-7-en-3-amine.

Molecular Properties

Compound Nameethane;2-methylbuta-1,3-diene;N-methylcyclopropanamine;N-methyl-1-(1-methylcycloheptyl)-2-[(1S,5R)-6-methyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-amine;2-methylpentane;propane;2,2,7-trimethyl-N-prop-1-en-2-yloct-7-en-3-amine
PubChem CID143353085
Molecular FormulaC57H114N4
Molecular Weight855.57 g/mol
Exact Mass854.90
IUPAC Nameethane;2-methylbuta-1,3-diene;N-methylcyclopropanamine;N-methyl-1-(1-methylcycloheptyl)-2-[(1S,5R)-6-methyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-amine;2-methylpentane;propane;2,2,7-trimethyl-N-prop-1-en-2-yloct-7-en-3-amine
SMILESC=C(C)C1[C@H]2C(C)[C@H]2CN1C(=C)C(NC)C1(C)CCCCCC1.C=C(C)CCCC(NC(=C)C)C(C)(C)C.C=CC(=C)C.CC.CC.CCC.CCCC(C)C.CNC1CC1
InChIInChI=1S/C21H36N2.C14H27N.C6H14.C5H8.C4H9N.C3H8.2C2H6/c1-14(2)19-18-15(3)17(18)13-23(19)16(4)20(22-6)21(5)11-9-7-8-10-12-21;1-11(2)9-8-10-13(14(5,6)7)15-12(3)4;1-4-5-6(2)3;1-4-5(2)3;1-5-4-2-3-4;1-3-2;2*1-2/h15,17-20,22H,1,4,7-13H2,2-3,5-6H3;13,15H,1,3,8-10H2,2,4-7H3;6H,4-5H2,1-3H3;4H,1-2H2,3H3;4-5H,2-3H2,1H3;3H2,1-2H3;2*1-2H3/t15?,17-,18+,19?,20?;;;;;;;/m1......./s1
InChIKeyKNKZRPNBDQYZEV-DARDQCRNSA-N
XLogP16.89
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.57
LogP ≤ 516.89
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'}

Analyze ethane;2-methylbuta-1,3-diene;N-methylcyclopropanamine;N-methyl-1-(1-methylcycloheptyl)-2-[(1S,5R)-6-methyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-amine;2-methylpentane;propane;2,2,7-trimethyl-N-prop-1-en-2-yloct-7-en-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methylbuta-1,3-diene;N-methylcyclopropanamine;N-methyl-1-(1-methylcycloheptyl)-2-[(1S,5R)-6-methyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-amine;2-methylpentane;propane;2,2,7-trimethyl-N-prop-1-en-2-yloct-7-en-3-amine?
The IUPAC name of ethane;2-methylbuta-1,3-diene;N-methylcyclopropanamine;N-methyl-1-(1-methylcycloheptyl)-2-[(1S,5R)-6-methyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-amine;2-methylpentane;propane;2,2,7-trimethyl-N-prop-1-en-2-yloct-7-en-3-amine (CID 143353085) is ethane;2-methylbuta-1,3-diene;N-methylcyclopropanamine;N-methyl-1-(1-methylcycloheptyl)-2-[(1S,5R)-6-methyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-amine;2-methylpentane;propane;2,2,7-trimethyl-N-prop-1-en-2-yloct-7-en-3-amine.
What is the SMILES notation for ethane;2-methylbuta-1,3-diene;N-methylcyclopropanamine;N-methyl-1-(1-methylcycloheptyl)-2-[(1S,5R)-6-methyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-amine;2-methylpentane;propane;2,2,7-trimethyl-N-prop-1-en-2-yloct-7-en-3-amine?
The canonical SMILES for ethane;2-methylbuta-1,3-diene;N-methylcyclopropanamine;N-methyl-1-(1-methylcycloheptyl)-2-[(1S,5R)-6-methyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-amine;2-methylpentane;propane;2,2,7-trimethyl-N-prop-1-en-2-yloct-7-en-3-amine is C=C(C)C1[C@H]2C(C)[C@H]2CN1C(=C)C(NC)C1(C)CCCCCC1.C=C(C)CCCC(NC(=C)C)C(C)(C)C.C=CC(=C)C.CC.CC.CCC.CCCC(C)C.CNC1CC1.
What is the InChIKey of ethane;2-methylbuta-1,3-diene;N-methylcyclopropanamine;N-methyl-1-(1-methylcycloheptyl)-2-[(1S,5R)-6-methyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-amine;2-methylpentane;propane;2,2,7-trimethyl-N-prop-1-en-2-yloct-7-en-3-amine?
The InChIKey is KNKZRPNBDQYZEV-DARDQCRNSA-N. The full InChI is InChI=1S/C21H36N2.C14H27N.C6H14.C5H8.C4H9N.C3H8.2C2H6/c1-14(2)19-18-15(3)17(18)13-23(19)16(4)20(22-6)21(5)11-9-7-8-10-12-21;1-11(2)9-8-10-13(14(5,6)7)15-12(3)4;1-4-5-6(2)3;1-4-5(2)3;1-5-4-2-3-4;1-3-2;2*1-2/h15,17-20,22H,1,4,7-13H2,2-3,5-6H3;13,15H,1,3,8-10H2,2,4-7H3;6H,4-5H2,1-3H3;4H,1-2H2,3H3;4-5H,2-3H2,1H3;3H2,1-2H3;2*1-2H3/t15?,17-,18+,19?,20?;;;;;;;/m1......./s1.
What are the key properties of ethane;2-methylbuta-1,3-diene;N-methylcyclopropanamine;N-methyl-1-(1-methylcycloheptyl)-2-[(1S,5R)-6-methyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-amine;2-methylpentane;propane;2,2,7-trimethyl-N-prop-1-en-2-yloct-7-en-3-amine?
ethane;2-methylbuta-1,3-diene;N-methylcyclopropanamine;N-methyl-1-(1-methylcycloheptyl)-2-[(1S,5R)-6-methyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-amine;2-methylpentane;propane;2,2,7-trimethyl-N-prop-1-en-2-yloct-7-en-3-amine has a molecular weight of 855.57 g/mol, XLogP of 16.89, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylbuta-1,3-diene;N-methylcyclopropanamine;N-methyl-1-(1-methylcycloheptyl)-2-[(1S,5R)-6-methyl-2-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-amine;2-methylpentane;propane;2,2,7-trimethyl-N-prop-1-en-2-yloct-7-en-3-amine is sourced from PubChem (CID 143353085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).