(4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-4-(cyclohexylmethyl)-3-heptylimidazolidin-2-imine;sulfane

C34H68N6S2 — CID 176535556

IUPAC(4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-4-(cyclohexylmethyl)-3-heptylimidazolidin-2-imine;sulfane
SMILESS.S.[H]/N=C1\NC[C@H](CCCCN2C[C@H](CC3CCCCC3)N(CCCCCCC)/C2=N/[H])N1CCCCC1CCCCC1
InChIInChI=1S/C34H64N6.2H2S/c1-2-3-4-5-14-25-40-32(26-30-20-10-7-11-21-30)28-38(34(40)36)23-15-13-22-31-27-37-33(35)39(31)24-16-12-19-29-17-8-6-9-18-29;;/h29-32,36H,2-28H2,1H3,(H2,35,37);2*1H2/b36-34+;;/t31-,32-;;/m0../s1
InChIKeyIPRILUNZTAKIRE-VJQNWCFHSA-N
MW625.09 g/mol
LogP8.20
Rot. Bonds18

About (4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-4-(cyclohexylmethyl)-3-heptylimidazolidin-2-imine;sulfane

(4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-4-(cyclohexylmethyl)-3-heptylimidazolidin-2-imine;sulfane (PubChem CID 176535556) has the molecular formula C34H68N6S2 and a molecular weight of 625.09 g/mol. Its IUPAC name is (4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-4-(cyclohexylmethyl)-3-heptylimidazolidin-2-imine;sulfane.

Molecular Properties

Compound Name(4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-4-(cyclohexylmethyl)-3-heptylimidazolidin-2-imine;sulfane
PubChem CID176535556
Molecular FormulaC34H68N6S2
Molecular Weight625.09 g/mol
Exact Mass624.49
IUPAC Name(4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-4-(cyclohexylmethyl)-3-heptylimidazolidin-2-imine;sulfane
SMILESS.S.[H]/N=C1\NC[C@H](CCCCN2C[C@H](CC3CCCCC3)N(CCCCCCC)/C2=N/[H])N1CCCCC1CCCCC1
InChIInChI=1S/C34H64N6.2H2S/c1-2-3-4-5-14-25-40-32(26-30-20-10-7-11-21-30)28-38(34(40)36)23-15-13-22-31-27-37-33(35)39(31)24-16-12-19-29-17-8-6-9-18-29;;/h29-32,36H,2-28H2,1H3,(H2,35,37);2*1H2/b36-34+;;/t31-,32-;;/m0../s1
InChIKeyIPRILUNZTAKIRE-VJQNWCFHSA-N
XLogP8.20
TPSA69.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.09
LogP ≤ 58.20
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'}

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Related Compounds

(4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-3-heptyl-4-[(3-methylcyclohexyl)methyl]imidazolidin-2-imine
CID 176526870
(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-(4-cyclohexylbutyl)-5-(cyclohexylmethyl)imidazolidine-2-thione
CID 73307570
tetradecylcycloundecane
CID 169026040
docosylcyclohexane
CID 521991
octylcyclotetradecane
CID 175261841
tetradecylcyclododecane
CID 169026037
azane;heptylcyclohexane
CID 121434222
(5S)-4-(cyclohexylmethyl)-1-[4-[(2S)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione
CID 53299685
(5S)-4-(cyclohexylmethyl)-1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione
CID 53301774
(5S)-1-[4-[(2S)-1-(2-cyclohexylethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(cyclohexylmethyl)-5-(2-methylpropyl)piperazine-2,3-dione
CID 53299703

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-4-(cyclohexylmethyl)-3-heptylimidazolidin-2-imine;sulfane?
The IUPAC name of (4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-4-(cyclohexylmethyl)-3-heptylimidazolidin-2-imine;sulfane (CID 176535556) is (4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-4-(cyclohexylmethyl)-3-heptylimidazolidin-2-imine;sulfane.
What is the SMILES notation for (4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-4-(cyclohexylmethyl)-3-heptylimidazolidin-2-imine;sulfane?
The canonical SMILES for (4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-4-(cyclohexylmethyl)-3-heptylimidazolidin-2-imine;sulfane is S.S.[H]/N=C1\NC[C@H](CCCCN2C[C@H](CC3CCCCC3)N(CCCCCCC)/C2=N/[H])N1CCCCC1CCCCC1.
What is the InChIKey of (4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-4-(cyclohexylmethyl)-3-heptylimidazolidin-2-imine;sulfane?
The InChIKey is IPRILUNZTAKIRE-VJQNWCFHSA-N. The full InChI is InChI=1S/C34H64N6.2H2S/c1-2-3-4-5-14-25-40-32(26-30-20-10-7-11-21-30)28-38(34(40)36)23-15-13-22-31-27-37-33(35)39(31)24-16-12-19-29-17-8-6-9-18-29;;/h29-32,36H,2-28H2,1H3,(H2,35,37);2*1H2/b36-34+;;/t31-,32-;;/m0../s1.
What are the key properties of (4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-4-(cyclohexylmethyl)-3-heptylimidazolidin-2-imine;sulfane?
(4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-4-(cyclohexylmethyl)-3-heptylimidazolidin-2-imine;sulfane has a molecular weight of 625.09 g/mol, XLogP of 8.20, 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]-4-(cyclohexylmethyl)-3-heptylimidazolidin-2-imine;sulfane is sourced from PubChem (CID 176535556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).