[4-(hydroxymethyl)phenoxy]-[[(Z)-[4-[[[(Z)-[4-[[[(4-methoxycyclohex-2-en-1-yl)methylamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium

C32H40N6O5P3S3+3 — CID 136599042

IUPAC[4-(hydroxymethyl)phenoxy]-[[(Z)-[4-[[[(Z)-[4-[[[(4-methoxycyclohex-2-en-1-yl)methylamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium
SMILESCOC1C=CC(CNN(C)[P+](=S)Oc2ccc(/C=N\N(C)[P+](=S)Oc3ccc(/C=N\N(C)[P+](=S)Oc4ccc(CO)cc4)cc3)cc2)CC1
InChIInChI=1S/C32H40N6O5P3S3/c1-36(33-21-25-5-13-29(40-4)14-6-25)44(47)41-30-15-7-26(8-16-30)22-34-37(2)45(48)42-31-17-9-27(10-18-31)23-35-38(3)46(49)43-32-19-11-28(24-39)12-20-32/h5,7-13,15-20,22-23,25,29,33,39H,6,14,21,24H2,1-4H3/q+3/b34-22-,35-23-
InChIKeyBSOCOPQZNVSVFC-HSZPEWSQSA-N
MW777.83 g/mol
LogP6.99
Rot. Bonds18

About [4-(hydroxymethyl)phenoxy]-[[(Z)-[4-[[[(Z)-[4-[[[(4-methoxycyclohex-2-en-1-yl)methylamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium

[4-(hydroxymethyl)phenoxy]-[[(Z)-[4-[[[(Z)-[4-[[[(4-methoxycyclohex-2-en-1-yl)methylamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium (PubChem CID 136599042) has the molecular formula C32H40N6O5P3S3+3 and a molecular weight of 777.83 g/mol. Its IUPAC name is [4-(hydroxymethyl)phenoxy]-[[(Z)-[4-[[[(Z)-[4-[[[(4-methoxycyclohex-2-en-1-yl)methylamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium.

Molecular Properties

Compound Name[4-(hydroxymethyl)phenoxy]-[[(Z)-[4-[[[(Z)-[4-[[[(4-methoxycyclohex-2-en-1-yl)methylamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium
PubChem CID136599042
Molecular FormulaC32H40N6O5P3S3+3
Molecular Weight777.83 g/mol
Exact Mass777.14
IUPAC Name[4-(hydroxymethyl)phenoxy]-[[(Z)-[4-[[[(Z)-[4-[[[(4-methoxycyclohex-2-en-1-yl)methylamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium
SMILESCOC1C=CC(CNN(C)[P+](=S)Oc2ccc(/C=N\N(C)[P+](=S)Oc3ccc(/C=N\N(C)[P+](=S)Oc4ccc(CO)cc4)cc3)cc2)CC1
InChIInChI=1S/C32H40N6O5P3S3/c1-36(33-21-25-5-13-29(40-4)14-6-25)44(47)41-30-15-7-26(8-16-30)22-34-37(2)45(48)42-31-17-9-27(10-18-31)23-35-38(3)46(49)43-32-19-11-28(24-39)12-20-32/h5,7-13,15-20,22-23,25,29,33,39H,6,14,21,24H2,1-4H3/q+3/b34-22-,35-23-
InChIKeyBSOCOPQZNVSVFC-HSZPEWSQSA-N
XLogP6.99
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.83
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)phenoxy]-[[(Z)-[4-[[[(Z)-[4-[[[(4-methoxycyclohex-2-en-1-yl)methylamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium?
The IUPAC name of [4-(hydroxymethyl)phenoxy]-[[(Z)-[4-[[[(Z)-[4-[[[(4-methoxycyclohex-2-en-1-yl)methylamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium (CID 136599042) is [4-(hydroxymethyl)phenoxy]-[[(Z)-[4-[[[(Z)-[4-[[[(4-methoxycyclohex-2-en-1-yl)methylamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium.
What is the SMILES notation for [4-(hydroxymethyl)phenoxy]-[[(Z)-[4-[[[(Z)-[4-[[[(4-methoxycyclohex-2-en-1-yl)methylamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium?
The canonical SMILES for [4-(hydroxymethyl)phenoxy]-[[(Z)-[4-[[[(Z)-[4-[[[(4-methoxycyclohex-2-en-1-yl)methylamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium is COC1C=CC(CNN(C)[P+](=S)Oc2ccc(/C=N\N(C)[P+](=S)Oc3ccc(/C=N\N(C)[P+](=S)Oc4ccc(CO)cc4)cc3)cc2)CC1.
What is the InChIKey of [4-(hydroxymethyl)phenoxy]-[[(Z)-[4-[[[(Z)-[4-[[[(4-methoxycyclohex-2-en-1-yl)methylamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium?
The InChIKey is BSOCOPQZNVSVFC-HSZPEWSQSA-N. The full InChI is InChI=1S/C32H40N6O5P3S3/c1-36(33-21-25-5-13-29(40-4)14-6-25)44(47)41-30-15-7-26(8-16-30)22-34-37(2)45(48)42-31-17-9-27(10-18-31)23-35-38(3)46(49)43-32-19-11-28(24-39)12-20-32/h5,7-13,15-20,22-23,25,29,33,39H,6,14,21,24H2,1-4H3/q+3/b34-22-,35-23-.
What are the key properties of [4-(hydroxymethyl)phenoxy]-[[(Z)-[4-[[[(Z)-[4-[[[(4-methoxycyclohex-2-en-1-yl)methylamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium?
[4-(hydroxymethyl)phenoxy]-[[(Z)-[4-[[[(Z)-[4-[[[(4-methoxycyclohex-2-en-1-yl)methylamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium has a molecular weight of 777.83 g/mol, XLogP of 6.99, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)phenoxy]-[[(Z)-[4-[[[(Z)-[4-[[[(4-methoxycyclohex-2-en-1-yl)methylamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium is sourced from PubChem (CID 136599042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).