3-[3-[[N-[3,3-bis(3-hydroxycyclopentyl)propylphosphanylmethyl]anilino]methylphosphanyl]-1-(3-hydroxycyclopentyl)propyl]cyclopentan-1-ol

C34H57NO4P2 — CID 139917630

IUPAC3-[3-[[N-[3,3-bis(3-hydroxycyclopentyl)propylphosphanylmethyl]anilino]methylphosphanyl]-1-(3-hydroxycyclopentyl)propyl]cyclopentan-1-ol
SMILESOC1CCC(C(CCPCN(CPCCC(C2CCC(O)C2)C2CCC(O)C2)c2ccccc2)C2CCC(O)C2)C1
InChIInChI=1S/C34H57NO4P2/c36-29-10-6-24(18-29)33(25-7-11-30(37)19-25)14-16-40-22-35(28-4-2-1-3-5-28)23-41-17-15-34(26-8-12-31(38)20-26)27-9-13-32(39)21-27/h1-5,24-27,29-34,36-41H,6-23H2
InChIKeyWYOPQUWKNDYNKI-UHFFFAOYSA-N
MW605.78 g/mol
LogP6.42
Rot. Bonds15

About 3-[3-[[N-[3,3-bis(3-hydroxycyclopentyl)propylphosphanylmethyl]anilino]methylphosphanyl]-1-(3-hydroxycyclopentyl)propyl]cyclopentan-1-ol

3-[3-[[N-[3,3-bis(3-hydroxycyclopentyl)propylphosphanylmethyl]anilino]methylphosphanyl]-1-(3-hydroxycyclopentyl)propyl]cyclopentan-1-ol (PubChem CID 139917630) has the molecular formula C34H57NO4P2 and a molecular weight of 605.78 g/mol. Its IUPAC name is 3-[3-[[N-[3,3-bis(3-hydroxycyclopentyl)propylphosphanylmethyl]anilino]methylphosphanyl]-1-(3-hydroxycyclopentyl)propyl]cyclopentan-1-ol.

Molecular Properties

Compound Name3-[3-[[N-[3,3-bis(3-hydroxycyclopentyl)propylphosphanylmethyl]anilino]methylphosphanyl]-1-(3-hydroxycyclopentyl)propyl]cyclopentan-1-ol
PubChem CID139917630
Molecular FormulaC34H57NO4P2
Molecular Weight605.78 g/mol
Exact Mass605.38
IUPAC Name3-[3-[[N-[3,3-bis(3-hydroxycyclopentyl)propylphosphanylmethyl]anilino]methylphosphanyl]-1-(3-hydroxycyclopentyl)propyl]cyclopentan-1-ol
SMILESOC1CCC(C(CCPCN(CPCCC(C2CCC(O)C2)C2CCC(O)C2)c2ccccc2)C2CCC(O)C2)C1
InChIInChI=1S/C34H57NO4P2/c36-29-10-6-24(18-29)33(25-7-11-30(37)19-25)14-16-40-22-35(28-4-2-1-3-5-28)23-41-17-15-34(26-8-12-31(38)20-26)27-9-13-32(39)21-27/h1-5,24-27,29-34,36-41H,6-23H2
InChIKeyWYOPQUWKNDYNKI-UHFFFAOYSA-N
XLogP6.42
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.78
LogP ≤ 56.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[N-[3,3-bis(3-hydroxycyclopentyl)propylphosphanylmethyl]anilino]methylphosphanyl]-1-(3-hydroxycyclopentyl)propyl]cyclopentan-1-ol?
The IUPAC name of 3-[3-[[N-[3,3-bis(3-hydroxycyclopentyl)propylphosphanylmethyl]anilino]methylphosphanyl]-1-(3-hydroxycyclopentyl)propyl]cyclopentan-1-ol (CID 139917630) is 3-[3-[[N-[3,3-bis(3-hydroxycyclopentyl)propylphosphanylmethyl]anilino]methylphosphanyl]-1-(3-hydroxycyclopentyl)propyl]cyclopentan-1-ol.
What is the SMILES notation for 3-[3-[[N-[3,3-bis(3-hydroxycyclopentyl)propylphosphanylmethyl]anilino]methylphosphanyl]-1-(3-hydroxycyclopentyl)propyl]cyclopentan-1-ol?
The canonical SMILES for 3-[3-[[N-[3,3-bis(3-hydroxycyclopentyl)propylphosphanylmethyl]anilino]methylphosphanyl]-1-(3-hydroxycyclopentyl)propyl]cyclopentan-1-ol is OC1CCC(C(CCPCN(CPCCC(C2CCC(O)C2)C2CCC(O)C2)c2ccccc2)C2CCC(O)C2)C1.
What is the InChIKey of 3-[3-[[N-[3,3-bis(3-hydroxycyclopentyl)propylphosphanylmethyl]anilino]methylphosphanyl]-1-(3-hydroxycyclopentyl)propyl]cyclopentan-1-ol?
The InChIKey is WYOPQUWKNDYNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H57NO4P2/c36-29-10-6-24(18-29)33(25-7-11-30(37)19-25)14-16-40-22-35(28-4-2-1-3-5-28)23-41-17-15-34(26-8-12-31(38)20-26)27-9-13-32(39)21-27/h1-5,24-27,29-34,36-41H,6-23H2.
What are the key properties of 3-[3-[[N-[3,3-bis(3-hydroxycyclopentyl)propylphosphanylmethyl]anilino]methylphosphanyl]-1-(3-hydroxycyclopentyl)propyl]cyclopentan-1-ol?
3-[3-[[N-[3,3-bis(3-hydroxycyclopentyl)propylphosphanylmethyl]anilino]methylphosphanyl]-1-(3-hydroxycyclopentyl)propyl]cyclopentan-1-ol has a molecular weight of 605.78 g/mol, XLogP of 6.42, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[N-[3,3-bis(3-hydroxycyclopentyl)propylphosphanylmethyl]anilino]methylphosphanyl]-1-(3-hydroxycyclopentyl)propyl]cyclopentan-1-ol is sourced from PubChem (CID 139917630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).