CID 174028492

C21H37BINS — CID 174028492

IUPAC—
SMILES[B]C1(C(C)C)CC2CCN(C(C)C)C(=S)C2CCCCCC(C)(I)C1
InChIInChI=1S/C21H37BINS/c1-15(2)21(22)13-17-10-12-24(16(3)4)19(25)18(17)9-7-6-8-11-20(5,23)14-21/h15-18H,6-14H2,1-5H3
InChIKeyIHRIXUQWFINJEG-UHFFFAOYSA-N
MW473.32 g/mol
LogP6.58
Rot. Bonds2

About CID 174028492

CID 174028492 (PubChem CID 174028492) has the molecular formula C21H37BINS and a molecular weight of 473.32 g/mol.

Molecular Properties

Compound NameCID 174028492
PubChem CID174028492
Molecular FormulaC21H37BINS
Molecular Weight473.32 g/mol
Exact Mass473.18
IUPAC Name—
SMILES[B]C1(C(C)C)CC2CCN(C(C)C)C(=S)C2CCCCCC(C)(I)C1
InChIInChI=1S/C21H37BINS/c1-15(2)21(22)13-17-10-12-24(16(3)4)19(25)18(17)9-7-6-8-11-20(5,23)14-21/h15-18H,6-14H2,1-5H3
InChIKeyIHRIXUQWFINJEG-UHFFFAOYSA-N
XLogP6.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.32
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6,8-dimethyl-2-propan-2-yl-4,4a,5,6,7,8,9,10,11,11a-decahydro-3H-cyclonona[c]pyridine-1-thione
CID 166684643
CID 171103552
CID 171103552
5,8-dimethyl-2,5-di(propan-2-yl)-4,4a,6,7,8,9,10,10a-octahydro-3H-cycloocta[c]pyridine-1-thione
CID 138728343
2-propan-2-yl-3,4,4a,5,6,7,8,9,10,10a-decahydrocycloocta[c]pyridin-1-one
CID 155351261
CID 177135921
CID 177135921
2-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyridine-1-thione
CID 167036996
6-amino-6-methyl-3-(2-methylpropyl)-1-propan-2-yl-3,4,4a,5,7,8,9,10,11,11a-decahydrocyclonona[b]pyridine-2-thione
CID 166734008
5-iodo-5-methylcyclodecan-1-amine
CID 166972339
8-propan-2-yl-8-azabicyclo[5.2.0]nonane
CID 166687611
(3S)-3-piperidin-4-yl-1-propan-2-ylazepan-2-one
CID 95804137
8-(1-iodoethyl)-8-azabicyclo[5.2.0]nonane
CID 166695983
1-hydroxy-2,2-dimethyl-4-propan-2-yl-1,4-diazaspiro[5.6]dodecan-5-one
CID 20681102

Frequently Asked Questions

What is the IUPAC name of CID 174028492?
The IUPAC name of CID 174028492 (CID 174028492) is not available.
What is the SMILES notation for CID 174028492?
The canonical SMILES for CID 174028492 is [B]C1(C(C)C)CC2CCN(C(C)C)C(=S)C2CCCCCC(C)(I)C1.
What is the InChIKey of CID 174028492?
The InChIKey is IHRIXUQWFINJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37BINS/c1-15(2)21(22)13-17-10-12-24(16(3)4)19(25)18(17)9-7-6-8-11-20(5,23)14-21/h15-18H,6-14H2,1-5H3.
What are the key properties of CID 174028492?
CID 174028492 has a molecular weight of 473.32 g/mol, XLogP of 6.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174028492 is sourced from PubChem (CID 174028492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).