2,6-bis(prop-2-enyl)-4-[4,5,7-tris[4-amino-3,5-bis(prop-2-enyl)cyclohexyl]heptyl]cyclohexan-1-amine

C55H92N4 — CID 67379201

IUPAC2,6-bis(prop-2-enyl)-4-[4,5,7-tris[4-amino-3,5-bis(prop-2-enyl)cyclohexyl]heptyl]cyclohexan-1-amine
SMILESC=CCC1CC(CCCC(C2CC(CC=C)C(N)C(CC=C)C2)C(CCC2CC(CC=C)C(N)C(CC=C)C2)C2CC(CC=C)C(N)C(CC=C)C2)CC(CC=C)C1N
InChIInChI=1S/C55H92N4/c1-9-18-40-30-38(31-41(19-10-2)52(40)56)26-17-27-50(48-34-44(22-13-5)54(58)45(35-48)23-14-6)51(49-36-46(24-15-7)55(59)47(37-49)25-16-8)29-28-39-32-42(20-11-3)53(57)43(33-39)21-12-4/h9-16,38-55H,1-8,17-37,56-59H2
InChIKeyRILBOJVWXLXBRI-UHFFFAOYSA-N
MW809.37 g/mol
LogP12.66
Rot. Bonds26

About 2,6-bis(prop-2-enyl)-4-[4,5,7-tris[4-amino-3,5-bis(prop-2-enyl)cyclohexyl]heptyl]cyclohexan-1-amine

2,6-bis(prop-2-enyl)-4-[4,5,7-tris[4-amino-3,5-bis(prop-2-enyl)cyclohexyl]heptyl]cyclohexan-1-amine (PubChem CID 67379201) has the molecular formula C55H92N4 and a molecular weight of 809.37 g/mol. Its IUPAC name is 2,6-bis(prop-2-enyl)-4-[4,5,7-tris[4-amino-3,5-bis(prop-2-enyl)cyclohexyl]heptyl]cyclohexan-1-amine.

Molecular Properties

Compound Name2,6-bis(prop-2-enyl)-4-[4,5,7-tris[4-amino-3,5-bis(prop-2-enyl)cyclohexyl]heptyl]cyclohexan-1-amine
PubChem CID67379201
Molecular FormulaC55H92N4
Molecular Weight809.37 g/mol
Exact Mass808.73
IUPAC Name2,6-bis(prop-2-enyl)-4-[4,5,7-tris[4-amino-3,5-bis(prop-2-enyl)cyclohexyl]heptyl]cyclohexan-1-amine
SMILESC=CCC1CC(CCCC(C2CC(CC=C)C(N)C(CC=C)C2)C(CCC2CC(CC=C)C(N)C(CC=C)C2)C2CC(CC=C)C(N)C(CC=C)C2)CC(CC=C)C1N
InChIInChI=1S/C55H92N4/c1-9-18-40-30-38(31-41(19-10-2)52(40)56)26-17-27-50(48-34-44(22-13-5)54(58)45(35-48)23-14-6)51(49-36-46(24-15-7)55(59)47(37-49)25-16-8)29-28-39-32-42(20-11-3)53(57)43(33-39)21-12-4/h9-16,38-55H,1-8,17-37,56-59H2
InChIKeyRILBOJVWXLXBRI-UHFFFAOYSA-N
XLogP12.66
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.37
LogP ≤ 512.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(prop-2-enyl)-4-[4,5,7-tris[4-amino-3,5-bis(prop-2-enyl)cyclohexyl]heptyl]cyclohexan-1-amine?
The IUPAC name of 2,6-bis(prop-2-enyl)-4-[4,5,7-tris[4-amino-3,5-bis(prop-2-enyl)cyclohexyl]heptyl]cyclohexan-1-amine (CID 67379201) is 2,6-bis(prop-2-enyl)-4-[4,5,7-tris[4-amino-3,5-bis(prop-2-enyl)cyclohexyl]heptyl]cyclohexan-1-amine.
What is the SMILES notation for 2,6-bis(prop-2-enyl)-4-[4,5,7-tris[4-amino-3,5-bis(prop-2-enyl)cyclohexyl]heptyl]cyclohexan-1-amine?
The canonical SMILES for 2,6-bis(prop-2-enyl)-4-[4,5,7-tris[4-amino-3,5-bis(prop-2-enyl)cyclohexyl]heptyl]cyclohexan-1-amine is C=CCC1CC(CCCC(C2CC(CC=C)C(N)C(CC=C)C2)C(CCC2CC(CC=C)C(N)C(CC=C)C2)C2CC(CC=C)C(N)C(CC=C)C2)CC(CC=C)C1N.
What is the InChIKey of 2,6-bis(prop-2-enyl)-4-[4,5,7-tris[4-amino-3,5-bis(prop-2-enyl)cyclohexyl]heptyl]cyclohexan-1-amine?
The InChIKey is RILBOJVWXLXBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H92N4/c1-9-18-40-30-38(31-41(19-10-2)52(40)56)26-17-27-50(48-34-44(22-13-5)54(58)45(35-48)23-14-6)51(49-36-46(24-15-7)55(59)47(37-49)25-16-8)29-28-39-32-42(20-11-3)53(57)43(33-39)21-12-4/h9-16,38-55H,1-8,17-37,56-59H2.
What are the key properties of 2,6-bis(prop-2-enyl)-4-[4,5,7-tris[4-amino-3,5-bis(prop-2-enyl)cyclohexyl]heptyl]cyclohexan-1-amine?
2,6-bis(prop-2-enyl)-4-[4,5,7-tris[4-amino-3,5-bis(prop-2-enyl)cyclohexyl]heptyl]cyclohexan-1-amine has a molecular weight of 809.37 g/mol, XLogP of 12.66, 26 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(prop-2-enyl)-4-[4,5,7-tris[4-amino-3,5-bis(prop-2-enyl)cyclohexyl]heptyl]cyclohexan-1-amine is sourced from PubChem (CID 67379201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).