butane;but-1-ene;N,2-dimethyl-3-methylidenenon-1-en-5-amine;ethane;1-N'-[2-[(4R)-4-ethyl-2-prop-1-en-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane

C60H122N4 — CID 143356094

IUPACbutane;but-1-ene;N,2-dimethyl-3-methylidenenon-1-en-5-amine;ethane;1-N'-[2-[(4R)-4-ethyl-2-prop-1-en-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane
SMILESC=C(C)C(=C)CC(CCCC)NC.C=C(C)CCC(NC(=C)NC(C(=C)N1C[C@H](CC)CC1C(=C)C)C1(C)CCCCC1)C(C)(C)C.C=CCC.CC.CC.CC.CCC.CCCC
InChIInChI=1S/C31H55N3.C12H23N.C4H10.C4H8.C3H8.3C2H6/c1-12-26-20-27(23(4)5)34(21-26)24(6)29(31(11)18-14-13-15-19-31)33-25(7)32-28(30(8,9)10)17-16-22(2)3;1-6-7-8-12(13-5)9-11(4)10(2)3;2*1-3-4-2;1-3-2;3*1-2/h26-29,32-33H,2,4,6-7,12-21H2,1,3,5,8-11H3;12-13H,2,4,6-9H2,1,3,5H3;3-4H2,1-2H3;3H,1,4H2,2H3;3H2,1-2H3;3*1-2H3/t26-,27?,28?,29?;;;;;;;/m1......./s1
InChIKeyXNCFFOSOHMOXHW-GVBHGELHSA-N
MW899.66 g/mol
LogP19.11
Rot. Bonds21

About butane;but-1-ene;N,2-dimethyl-3-methylidenenon-1-en-5-amine;ethane;1-N'-[2-[(4R)-4-ethyl-2-prop-1-en-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane

butane;but-1-ene;N,2-dimethyl-3-methylidenenon-1-en-5-amine;ethane;1-N'-[2-[(4R)-4-ethyl-2-prop-1-en-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane (PubChem CID 143356094) has the molecular formula C60H122N4 and a molecular weight of 899.66 g/mol. Its IUPAC name is butane;but-1-ene;N,2-dimethyl-3-methylidenenon-1-en-5-amine;ethane;1-N'-[2-[(4R)-4-ethyl-2-prop-1-en-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane.

Molecular Properties

Compound Namebutane;but-1-ene;N,2-dimethyl-3-methylidenenon-1-en-5-amine;ethane;1-N'-[2-[(4R)-4-ethyl-2-prop-1-en-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane
PubChem CID143356094
Molecular FormulaC60H122N4
Molecular Weight899.66 g/mol
Exact Mass898.97
IUPAC Namebutane;but-1-ene;N,2-dimethyl-3-methylidenenon-1-en-5-amine;ethane;1-N'-[2-[(4R)-4-ethyl-2-prop-1-en-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane
SMILESC=C(C)C(=C)CC(CCCC)NC.C=C(C)CCC(NC(=C)NC(C(=C)N1C[C@H](CC)CC1C(=C)C)C1(C)CCCCC1)C(C)(C)C.C=CCC.CC.CC.CC.CCC.CCCC
InChIInChI=1S/C31H55N3.C12H23N.C4H10.C4H8.C3H8.3C2H6/c1-12-26-20-27(23(4)5)34(21-26)24(6)29(31(11)18-14-13-15-19-31)33-25(7)32-28(30(8,9)10)17-16-22(2)3;1-6-7-8-12(13-5)9-11(4)10(2)3;2*1-3-4-2;1-3-2;3*1-2/h26-29,32-33H,2,4,6-7,12-21H2,1,3,5,8-11H3;12-13H,2,4,6-9H2,1,3,5H3;3-4H2,1-2H3;3H,1,4H2,2H3;3H2,1-2H3;3*1-2H3/t26-,27?,28?,29?;;;;;;;/m1......./s1
InChIKeyXNCFFOSOHMOXHW-GVBHGELHSA-N
XLogP19.11
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.66
LogP ≤ 519.11
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 butane;but-1-ene;N,2-dimethyl-3-methylidenenon-1-en-5-amine;ethane;1-N'-[2-[(4R)-4-ethyl-2-prop-1-en-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of butane;but-1-ene;N,2-dimethyl-3-methylidenenon-1-en-5-amine;ethane;1-N'-[2-[(4R)-4-ethyl-2-prop-1-en-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane?
The IUPAC name of butane;but-1-ene;N,2-dimethyl-3-methylidenenon-1-en-5-amine;ethane;1-N'-[2-[(4R)-4-ethyl-2-prop-1-en-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane (CID 143356094) is butane;but-1-ene;N,2-dimethyl-3-methylidenenon-1-en-5-amine;ethane;1-N'-[2-[(4R)-4-ethyl-2-prop-1-en-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane.
What is the SMILES notation for butane;but-1-ene;N,2-dimethyl-3-methylidenenon-1-en-5-amine;ethane;1-N'-[2-[(4R)-4-ethyl-2-prop-1-en-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane?
The canonical SMILES for butane;but-1-ene;N,2-dimethyl-3-methylidenenon-1-en-5-amine;ethane;1-N'-[2-[(4R)-4-ethyl-2-prop-1-en-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane is C=C(C)C(=C)CC(CCCC)NC.C=C(C)CCC(NC(=C)NC(C(=C)N1C[C@H](CC)CC1C(=C)C)C1(C)CCCCC1)C(C)(C)C.C=CCC.CC.CC.CC.CCC.CCCC.
What is the InChIKey of butane;but-1-ene;N,2-dimethyl-3-methylidenenon-1-en-5-amine;ethane;1-N'-[2-[(4R)-4-ethyl-2-prop-1-en-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane?
The InChIKey is XNCFFOSOHMOXHW-GVBHGELHSA-N. The full InChI is InChI=1S/C31H55N3.C12H23N.C4H10.C4H8.C3H8.3C2H6/c1-12-26-20-27(23(4)5)34(21-26)24(6)29(31(11)18-14-13-15-19-31)33-25(7)32-28(30(8,9)10)17-16-22(2)3;1-6-7-8-12(13-5)9-11(4)10(2)3;2*1-3-4-2;1-3-2;3*1-2/h26-29,32-33H,2,4,6-7,12-21H2,1,3,5,8-11H3;12-13H,2,4,6-9H2,1,3,5H3;3-4H2,1-2H3;3H,1,4H2,2H3;3H2,1-2H3;3*1-2H3/t26-,27?,28?,29?;;;;;;;/m1......./s1.
What are the key properties of butane;but-1-ene;N,2-dimethyl-3-methylidenenon-1-en-5-amine;ethane;1-N'-[2-[(4R)-4-ethyl-2-prop-1-en-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane?
butane;but-1-ene;N,2-dimethyl-3-methylidenenon-1-en-5-amine;ethane;1-N'-[2-[(4R)-4-ethyl-2-prop-1-en-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane has a molecular weight of 899.66 g/mol, XLogP of 19.11, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;but-1-ene;N,2-dimethyl-3-methylidenenon-1-en-5-amine;ethane;1-N'-[2-[(4R)-4-ethyl-2-prop-1-en-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine;propane is sourced from PubChem (CID 143356094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).