(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

C37H70N6 — CID 176518921

IUPAC(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
SMILES[H]/N=C1/N(CCCC[C@H]2CN/C(=N\[H])N2CCCCC23CC(C)CC(CC(CC)C2)C3)C[C@H](CCCC)N1CCCCCCC
InChIInChI=1S/C37H70N6/c1-5-8-10-11-14-22-43-34(17-9-6-2)29-41(36(43)39)20-15-12-18-33-28-40-35(38)42(33)21-16-13-19-37-25-30(4)23-32(27-37)24-31(7-3)26-37/h30-34,39H,5-29H2,1-4H3,(H2,38,40)/b39-36-/t30?,31?,32?,33-,34-,37?/m0/s1
InChIKeyHRPSKDGWZALGBK-GDXSIXGASA-N
MW599.01 g/mol
LogP8.86
Rot. Bonds20

About (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

(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 (PubChem CID 176518921) has the molecular formula C37H70N6 and a molecular weight of 599.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176518921
Molecular FormulaC37H70N6
Molecular Weight599.01 g/mol
Exact Mass598.57
IUPAC Name(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
SMILES[H]/N=C1/N(CCCC[C@H]2CN/C(=N\[H])N2CCCCC23CC(C)CC(CC(CC)C2)C3)C[C@H](CCCC)N1CCCCCCC
InChIInChI=1S/C37H70N6/c1-5-8-10-11-14-22-43-34(17-9-6-2)29-41(36(43)39)20-15-12-18-33-28-40-35(38)42(33)21-16-13-19-37-25-30(4)23-32(27-37)24-31(7-3)26-37/h30-34,39H,5-29H2,1-4H3,(H2,38,40)/b39-36-/t30?,31?,32?,33-,34-,37?/m0/s1
InChIKeyHRPSKDGWZALGBK-GDXSIXGASA-N
XLogP8.86
TPSA69.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.01
LogP ≤ 58.86
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)-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 with MolForge

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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)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-4-(cyclohexylmethyl)-3-heptylimidazolidin-2-imine;sulfane
CID 176535556
(4R)-1-[4-[(4S)-3-heptyl-2-iminoimidazolidin-4-yl]butyl]-4-propyl-4,5-dihydroimidazol-2-amine
CID 176518643
1-hexyladamantane
CID 585171
4-ethyl-2-heptyl-1,6-dimethylpiperidine
CID 22754520
1,3,4-tributylimidazolidin-2-one
CID 175192911
(5S)-5-[4-[4-butan-2-yl-2-imino-3-[2-(3-methylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-heptyl-4,5-dihydroimidazol-2-amine
CID 126669561
(10aS)-2-hexyl-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-3-imine;hydrochloride
CID 127041683
2-(4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl)-N-[4-[[2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]acetyl]amino]butyl]acetamide
CID 166920613
2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]-N-[8-[[2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]acetyl]amino]octyl]acetamide
CID 137451971
1-(chloromethyl)-3-methyl-1-pentylcyclobutane
CID 165442795
2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]-N-[3-[[2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]acetyl]amino]phenyl]acetamide
CID 142522276

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C1/N(CCCC[C@H]2CN/C(=N\[H])N2CCCCC23CC(C)CC(CC(CC)C2)C3)C[C@H](CCCC)N1CCCCCCC.
What is the InChIKey of (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?
The InChIKey is HRPSKDGWZALGBK-GDXSIXGASA-N. The full InChI is InChI=1S/C37H70N6/c1-5-8-10-11-14-22-43-34(17-9-6-2)29-41(36(43)39)20-15-12-18-33-28-40-35(38)42(33)21-16-13-19-37-25-30(4)23-32(27-37)24-31(7-3)26-37/h30-34,39H,5-29H2,1-4H3,(H2,38,40)/b39-36-/t30?,31?,32?,33-,34-,37?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 599.01 g/mol, XLogP of 8.86, 20 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176518921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).