6-cyclobutyl-3-methylidene-5-N-[1-[(1S,5R)-3-[5-methyl-4-(methylamino)dec-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]hex-1-ene-2,5-diamine;N-ethylprop-1-en-2-amine;propane;prop-1-en-2-amine;2,2,3-trimethylpentane

C49H96N6 — CID 143352983

IUPAC6-cyclobutyl-3-methylidene-5-N-[1-[(1S,5R)-3-[5-methyl-4-(methylamino)dec-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]hex-1-ene-2,5-diamine;N-ethylprop-1-en-2-amine;propane;prop-1-en-2-amine;2,2,3-trimethylpentane
SMILESC=C(C)N.C=C(C)NCC.C=C(N)C(=C)CC(CC1CCC1)NC(=C)C1[C@H]2C[C@H]2CN1C(=C)CC(NC)C(C)CCCCC.CCC.CCC(C)C(C)(C)C
InChIInChI=1S/C30H52N4.C8H18.C5H11N.C3H7N.C3H8/c1-8-9-10-12-20(2)29(32-7)16-22(4)34-19-26-18-28(26)30(34)24(6)33-27(15-21(3)23(5)31)17-25-13-11-14-25;1-6-7(2)8(3,4)5;1-4-6-5(2)3;1-3(2)4;1-3-2/h20,25-30,32-33H,3-6,8-19,31H2,1-2,7H3;7H,6H2,1-5H3;6H,2,4H2,1,3H3;1,4H2,2H3;3H2,1-2H3/t20?,26-,27?,28-,29?,30?;;;;/m0..../s1
InChIKeyZHLKIDNUZRGEHP-SHZAHIEVSA-N
MW769.35 g/mol
LogP12.20
Rot. Bonds20

About 6-cyclobutyl-3-methylidene-5-N-[1-[(1S,5R)-3-[5-methyl-4-(methylamino)dec-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]hex-1-ene-2,5-diamine;N-ethylprop-1-en-2-amine;propane;prop-1-en-2-amine;2,2,3-trimethylpentane

6-cyclobutyl-3-methylidene-5-N-[1-[(1S,5R)-3-[5-methyl-4-(methylamino)dec-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]hex-1-ene-2,5-diamine;N-ethylprop-1-en-2-amine;propane;prop-1-en-2-amine;2,2,3-trimethylpentane (PubChem CID 143352983) has the molecular formula C49H96N6 and a molecular weight of 769.35 g/mol. Its IUPAC name is 6-cyclobutyl-3-methylidene-5-N-[1-[(1S,5R)-3-[5-methyl-4-(methylamino)dec-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]hex-1-ene-2,5-diamine;N-ethylprop-1-en-2-amine;propane;prop-1-en-2-amine;2,2,3-trimethylpentane.

Molecular Properties

Compound Name6-cyclobutyl-3-methylidene-5-N-[1-[(1S,5R)-3-[5-methyl-4-(methylamino)dec-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]hex-1-ene-2,5-diamine;N-ethylprop-1-en-2-amine;propane;prop-1-en-2-amine;2,2,3-trimethylpentane
PubChem CID143352983
Molecular FormulaC49H96N6
Molecular Weight769.35 g/mol
Exact Mass768.77
IUPAC Name6-cyclobutyl-3-methylidene-5-N-[1-[(1S,5R)-3-[5-methyl-4-(methylamino)dec-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]hex-1-ene-2,5-diamine;N-ethylprop-1-en-2-amine;propane;prop-1-en-2-amine;2,2,3-trimethylpentane
SMILESC=C(C)N.C=C(C)NCC.C=C(N)C(=C)CC(CC1CCC1)NC(=C)C1[C@H]2C[C@H]2CN1C(=C)CC(NC)C(C)CCCCC.CCC.CCC(C)C(C)(C)C
InChIInChI=1S/C30H52N4.C8H18.C5H11N.C3H7N.C3H8/c1-8-9-10-12-20(2)29(32-7)16-22(4)34-19-26-18-28(26)30(34)24(6)33-27(15-21(3)23(5)31)17-25-13-11-14-25;1-6-7(2)8(3,4)5;1-4-6-5(2)3;1-3(2)4;1-3-2/h20,25-30,32-33H,3-6,8-19,31H2,1-2,7H3;7H,6H2,1-5H3;6H,2,4H2,1,3H3;1,4H2,2H3;3H2,1-2H3/t20?,26-,27?,28-,29?,30?;;;;/m0..../s1
InChIKeyZHLKIDNUZRGEHP-SHZAHIEVSA-N
XLogP12.20
TPSA91.37 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.35
LogP ≤ 512.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-cyclobutyl-3-methylidene-5-N-[1-[(1S,5R)-3-[5-methyl-4-(methylamino)dec-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]hex-1-ene-2,5-diamine;N-ethylprop-1-en-2-amine;propane;prop-1-en-2-amine;2,2,3-trimethylpentane?
The IUPAC name of 6-cyclobutyl-3-methylidene-5-N-[1-[(1S,5R)-3-[5-methyl-4-(methylamino)dec-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]hex-1-ene-2,5-diamine;N-ethylprop-1-en-2-amine;propane;prop-1-en-2-amine;2,2,3-trimethylpentane (CID 143352983) is 6-cyclobutyl-3-methylidene-5-N-[1-[(1S,5R)-3-[5-methyl-4-(methylamino)dec-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]hex-1-ene-2,5-diamine;N-ethylprop-1-en-2-amine;propane;prop-1-en-2-amine;2,2,3-trimethylpentane.
What is the SMILES notation for 6-cyclobutyl-3-methylidene-5-N-[1-[(1S,5R)-3-[5-methyl-4-(methylamino)dec-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]hex-1-ene-2,5-diamine;N-ethylprop-1-en-2-amine;propane;prop-1-en-2-amine;2,2,3-trimethylpentane?
The canonical SMILES for 6-cyclobutyl-3-methylidene-5-N-[1-[(1S,5R)-3-[5-methyl-4-(methylamino)dec-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]hex-1-ene-2,5-diamine;N-ethylprop-1-en-2-amine;propane;prop-1-en-2-amine;2,2,3-trimethylpentane is C=C(C)N.C=C(C)NCC.C=C(N)C(=C)CC(CC1CCC1)NC(=C)C1[C@H]2C[C@H]2CN1C(=C)CC(NC)C(C)CCCCC.CCC.CCC(C)C(C)(C)C.
What is the InChIKey of 6-cyclobutyl-3-methylidene-5-N-[1-[(1S,5R)-3-[5-methyl-4-(methylamino)dec-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]hex-1-ene-2,5-diamine;N-ethylprop-1-en-2-amine;propane;prop-1-en-2-amine;2,2,3-trimethylpentane?
The InChIKey is ZHLKIDNUZRGEHP-SHZAHIEVSA-N. The full InChI is InChI=1S/C30H52N4.C8H18.C5H11N.C3H7N.C3H8/c1-8-9-10-12-20(2)29(32-7)16-22(4)34-19-26-18-28(26)30(34)24(6)33-27(15-21(3)23(5)31)17-25-13-11-14-25;1-6-7(2)8(3,4)5;1-4-6-5(2)3;1-3(2)4;1-3-2/h20,25-30,32-33H,3-6,8-19,31H2,1-2,7H3;7H,6H2,1-5H3;6H,2,4H2,1,3H3;1,4H2,2H3;3H2,1-2H3/t20?,26-,27?,28-,29?,30?;;;;/m0..../s1.
What are the key properties of 6-cyclobutyl-3-methylidene-5-N-[1-[(1S,5R)-3-[5-methyl-4-(methylamino)dec-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]hex-1-ene-2,5-diamine;N-ethylprop-1-en-2-amine;propane;prop-1-en-2-amine;2,2,3-trimethylpentane?
6-cyclobutyl-3-methylidene-5-N-[1-[(1S,5R)-3-[5-methyl-4-(methylamino)dec-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]hex-1-ene-2,5-diamine;N-ethylprop-1-en-2-amine;propane;prop-1-en-2-amine;2,2,3-trimethylpentane has a molecular weight of 769.35 g/mol, XLogP of 12.20, 20 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclobutyl-3-methylidene-5-N-[1-[(1S,5R)-3-[5-methyl-4-(methylamino)dec-1-en-2-yl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]hex-1-ene-2,5-diamine;N-ethylprop-1-en-2-amine;propane;prop-1-en-2-amine;2,2,3-trimethylpentane is sourced from PubChem (CID 143352983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).