(4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-3-heptyl-4-[(3-methylcyclohexyl)methyl]imidazolidin-2-imine

C35H66N6 — CID 176526870

IUPAC(4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-3-heptyl-4-[(3-methylcyclohexyl)methyl]imidazolidin-2-imine
SMILES[H]/N=C1\NC[C@H](CCCCN2C[C@H](CC3CCCC(C)C3)N(CCCCCCC)/C2=N/[H])N1CCCCC1CCCCC1
InChIInChI=1S/C35H66N6/c1-3-4-5-6-12-24-41-33(26-31-20-15-16-29(2)25-31)28-39(35(41)37)22-13-11-21-32-27-38-34(36)40(32)23-14-10-19-30-17-8-7-9-18-30/h29-33,37H,3-28H2,1-2H3,(H2,36,38)/b37-35+/t29?,31?,32-,33-/m0/s1
InChIKeyIUGXKMQZWUQKRE-ULADBWICSA-N
MW570.96 g/mol
LogP8.22
Rot. Bonds18

About (4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-3-heptyl-4-[(3-methylcyclohexyl)methyl]imidazolidin-2-imine

(4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-3-heptyl-4-[(3-methylcyclohexyl)methyl]imidazolidin-2-imine (PubChem CID 176526870) has the molecular formula C35H66N6 and a molecular weight of 570.96 g/mol. Its IUPAC name is (4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-3-heptyl-4-[(3-methylcyclohexyl)methyl]imidazolidin-2-imine.

Molecular Properties

Compound Name(4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-3-heptyl-4-[(3-methylcyclohexyl)methyl]imidazolidin-2-imine
PubChem CID176526870
Molecular FormulaC35H66N6
Molecular Weight570.96 g/mol
Exact Mass570.53
IUPAC Name(4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-3-heptyl-4-[(3-methylcyclohexyl)methyl]imidazolidin-2-imine
SMILES[H]/N=C1\NC[C@H](CCCCN2C[C@H](CC3CCCC(C)C3)N(CCCCCCC)/C2=N/[H])N1CCCCC1CCCCC1
InChIInChI=1S/C35H66N6/c1-3-4-5-6-12-24-41-33(26-31-20-15-16-29(2)25-31)28-39(35(41)37)22-13-11-21-32-27-38-34(36)40(32)23-14-10-19-30-17-8-7-9-18-30/h29-33,37H,3-28H2,1-2H3,(H2,36,38)/b37-35+/t29?,31?,32-,33-/m0/s1
InChIKeyIUGXKMQZWUQKRE-ULADBWICSA-N
XLogP8.22
TPSA69.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.96
LogP ≤ 58.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-3-heptyl-4-[(3-methylcyclohexyl)methyl]imidazolidin-2-imine with MolForge

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Related Compounds

(4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-4-(cyclohexylmethyl)-3-heptylimidazolidin-2-imine;sulfane
CID 176535556
(4S)-4-butyl-1-[4-[(4S)-3-[4-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)butyl]-2-iminoimidazolidin-4-yl]butyl]-3-heptylimidazolidin-2-imine
CID 176518921
(4R)-1-[4-[(4S)-3-heptyl-2-iminoimidazolidin-4-yl]butyl]-4-propyl-4,5-dihydroimidazol-2-amine
CID 176518643
1-hexyl-3,9-dimethylcyclononadecane
CID 59972329
1-methyl-3-octadecylcyclohexane
CID 175465709
1-methyl-3-octylcyclohexane
CID 54298070
1-(4-cyclohexylbutyl)-5-(cyclohexylmethyl)imidazolidine-2-thione
CID 73307570
tetradecylcycloundecane
CID 169026040
docosylcyclohexane
CID 521991
octylcyclotetradecane
CID 175261841
tetradecylcyclododecane
CID 169026037
1,3-dipentylcyclohexane;methane;1-methyl-3-nonylcyclohexane;molecular hydrogen
CID 158750937

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-3-heptyl-4-[(3-methylcyclohexyl)methyl]imidazolidin-2-imine?
The IUPAC name of (4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-3-heptyl-4-[(3-methylcyclohexyl)methyl]imidazolidin-2-imine (CID 176526870) is (4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-3-heptyl-4-[(3-methylcyclohexyl)methyl]imidazolidin-2-imine.
What is the SMILES notation for (4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-3-heptyl-4-[(3-methylcyclohexyl)methyl]imidazolidin-2-imine?
The canonical SMILES for (4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-3-heptyl-4-[(3-methylcyclohexyl)methyl]imidazolidin-2-imine is [H]/N=C1\NC[C@H](CCCCN2C[C@H](CC3CCCC(C)C3)N(CCCCCCC)/C2=N/[H])N1CCCCC1CCCCC1.
What is the InChIKey of (4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-3-heptyl-4-[(3-methylcyclohexyl)methyl]imidazolidin-2-imine?
The InChIKey is IUGXKMQZWUQKRE-ULADBWICSA-N. The full InChI is InChI=1S/C35H66N6/c1-3-4-5-6-12-24-41-33(26-31-20-15-16-29(2)25-31)28-39(35(41)37)22-13-11-21-32-27-38-34(36)40(32)23-14-10-19-30-17-8-7-9-18-30/h29-33,37H,3-28H2,1-2H3,(H2,36,38)/b37-35+/t29?,31?,32-,33-/m0/s1.
What are the key properties of (4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-3-heptyl-4-[(3-methylcyclohexyl)methyl]imidazolidin-2-imine?
(4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-3-heptyl-4-[(3-methylcyclohexyl)methyl]imidazolidin-2-imine has a molecular weight of 570.96 g/mol, XLogP of 8.22, 18 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-3-heptyl-4-[(3-methylcyclohexyl)methyl]imidazolidin-2-imine is sourced from PubChem (CID 176526870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).