3-[[bis[(1R)-cyclohexa-2,4-dien-1-yl]-phenylmethyl]-(2-phosphanylpropyl)amino]-2-iodopropan-1-ol

C25H33INOP — CID 90179398

IUPAC3-[[bis[(1R)-cyclohexa-2,4-dien-1-yl]-phenylmethyl]-(2-phosphanylpropyl)amino]-2-iodopropan-1-ol
SMILESCC(P)CN(CC(I)CO)C(c1ccccc1)([C@H]1C=CC=CC1)[C@H]1C=CC=CC1
InChIInChI=1S/C25H33INOP/c1-20(29)17-27(18-24(26)19-28)25(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-13,15,20,22-24,28H,14,16-19,29H2,1H3/t20?,22-,23-,24?/m0/s1
InChIKeyLCFHCOKXEACEBS-CNHJLYCKSA-N
MW521.42 g/mol
LogP5.51
Rot. Bonds9

About 3-[[bis[(1R)-cyclohexa-2,4-dien-1-yl]-phenylmethyl]-(2-phosphanylpropyl)amino]-2-iodopropan-1-ol

3-[[bis[(1R)-cyclohexa-2,4-dien-1-yl]-phenylmethyl]-(2-phosphanylpropyl)amino]-2-iodopropan-1-ol (PubChem CID 90179398) has the molecular formula C25H33INOP and a molecular weight of 521.42 g/mol. Its IUPAC name is 3-[[bis[(1R)-cyclohexa-2,4-dien-1-yl]-phenylmethyl]-(2-phosphanylpropyl)amino]-2-iodopropan-1-ol.

Molecular Properties

Compound Name3-[[bis[(1R)-cyclohexa-2,4-dien-1-yl]-phenylmethyl]-(2-phosphanylpropyl)amino]-2-iodopropan-1-ol
PubChem CID90179398
Molecular FormulaC25H33INOP
Molecular Weight521.42 g/mol
Exact Mass521.13
IUPAC Name3-[[bis[(1R)-cyclohexa-2,4-dien-1-yl]-phenylmethyl]-(2-phosphanylpropyl)amino]-2-iodopropan-1-ol
SMILESCC(P)CN(CC(I)CO)C(c1ccccc1)([C@H]1C=CC=CC1)[C@H]1C=CC=CC1
InChIInChI=1S/C25H33INOP/c1-20(29)17-27(18-24(26)19-28)25(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-13,15,20,22-24,28H,14,16-19,29H2,1H3/t20?,22-,23-,24?/m0/s1
InChIKeyLCFHCOKXEACEBS-CNHJLYCKSA-N
XLogP5.51
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.42
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[bis[(1R)-cyclohexa-2,4-dien-1-yl]-phenylmethyl]-(2-phosphanylpropyl)amino]-2-iodopropan-1-ol?
The IUPAC name of 3-[[bis[(1R)-cyclohexa-2,4-dien-1-yl]-phenylmethyl]-(2-phosphanylpropyl)amino]-2-iodopropan-1-ol (CID 90179398) is 3-[[bis[(1R)-cyclohexa-2,4-dien-1-yl]-phenylmethyl]-(2-phosphanylpropyl)amino]-2-iodopropan-1-ol.
What is the SMILES notation for 3-[[bis[(1R)-cyclohexa-2,4-dien-1-yl]-phenylmethyl]-(2-phosphanylpropyl)amino]-2-iodopropan-1-ol?
The canonical SMILES for 3-[[bis[(1R)-cyclohexa-2,4-dien-1-yl]-phenylmethyl]-(2-phosphanylpropyl)amino]-2-iodopropan-1-ol is CC(P)CN(CC(I)CO)C(c1ccccc1)([C@H]1C=CC=CC1)[C@H]1C=CC=CC1.
What is the InChIKey of 3-[[bis[(1R)-cyclohexa-2,4-dien-1-yl]-phenylmethyl]-(2-phosphanylpropyl)amino]-2-iodopropan-1-ol?
The InChIKey is LCFHCOKXEACEBS-CNHJLYCKSA-N. The full InChI is InChI=1S/C25H33INOP/c1-20(29)17-27(18-24(26)19-28)25(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-13,15,20,22-24,28H,14,16-19,29H2,1H3/t20?,22-,23-,24?/m0/s1.
What are the key properties of 3-[[bis[(1R)-cyclohexa-2,4-dien-1-yl]-phenylmethyl]-(2-phosphanylpropyl)amino]-2-iodopropan-1-ol?
3-[[bis[(1R)-cyclohexa-2,4-dien-1-yl]-phenylmethyl]-(2-phosphanylpropyl)amino]-2-iodopropan-1-ol has a molecular weight of 521.42 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[bis[(1R)-cyclohexa-2,4-dien-1-yl]-phenylmethyl]-(2-phosphanylpropyl)amino]-2-iodopropan-1-ol is sourced from PubChem (CID 90179398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).