(2-nitro-3-tetradecoxyphenyl) pyridin-1-ium-1-ylmethyl hydrogen phosphate

C26H40N2O7P+ — CID 70365394

IUPAC(2-nitro-3-tetradecoxyphenyl) pyridin-1-ium-1-ylmethyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCOc1cccc(OP(=O)(O)OC[n+]2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C26H39N2O7P/c1-2-3-4-5-6-7-8-9-10-11-12-16-22-33-24-18-17-19-25(26(24)28(29)30)35-36(31,32)34-23-27-20-14-13-15-21-27/h13-15,17-21H,2-12,16,22-23H2,1H3/p+1
InChIKeyYSNARUDFTVQJJW-UHFFFAOYSA-O
MW523.59 g/mol
LogP7.12
Rot. Bonds20

About (2-nitro-3-tetradecoxyphenyl) pyridin-1-ium-1-ylmethyl hydrogen phosphate

(2-nitro-3-tetradecoxyphenyl) pyridin-1-ium-1-ylmethyl hydrogen phosphate (PubChem CID 70365394) has the molecular formula C26H40N2O7P+ and a molecular weight of 523.59 g/mol. Its IUPAC name is (2-nitro-3-tetradecoxyphenyl) pyridin-1-ium-1-ylmethyl hydrogen phosphate.

Molecular Properties

Compound Name(2-nitro-3-tetradecoxyphenyl) pyridin-1-ium-1-ylmethyl hydrogen phosphate
PubChem CID70365394
Molecular FormulaC26H40N2O7P+
Molecular Weight523.59 g/mol
Exact Mass523.26
IUPAC Name(2-nitro-3-tetradecoxyphenyl) pyridin-1-ium-1-ylmethyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCOc1cccc(OP(=O)(O)OC[n+]2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C26H39N2O7P/c1-2-3-4-5-6-7-8-9-10-11-12-16-22-33-24-18-17-19-25(26(24)28(29)30)35-36(31,32)34-23-27-20-14-13-15-21-27/h13-15,17-21H,2-12,16,22-23H2,1H3/p+1
InChIKeyYSNARUDFTVQJJW-UHFFFAOYSA-O
XLogP7.12
TPSA112.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 537243
1-fluoro-2-nitro-3-octoxybenzene
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hexyl (2-hydroxyphenyl) hydrogen phosphate
CID 10978666
3-hexoxy-N-methyl-2-nitroaniline
CID 80860852
N-ethyl-3-heptoxy-2-nitroaniline
CID 80861681
hexyl phenyl hydrogen phosphate
CID 66863526
2-nitro-6-octadecoxybenzoic acid
CID 68844040
alumane;phenyl tetradecyl hydrogen phosphate
CID 173415537
(2-tetradecoxyphenyl) dihydrogen phosphate
CID 23178967
2-octadecoxycyclohepta-2,4,6-trien-1-one
CID 102106864
methyl-(2-octadecoxyphenoxy)phosphinic acid
CID 139804510
2-(2-naphthalen-1-yloxyethoxy)ethyl octadecyl hydrogen phosphate
CID 122612460

Frequently Asked Questions

What is the IUPAC name of (2-nitro-3-tetradecoxyphenyl) pyridin-1-ium-1-ylmethyl hydrogen phosphate?
The IUPAC name of (2-nitro-3-tetradecoxyphenyl) pyridin-1-ium-1-ylmethyl hydrogen phosphate (CID 70365394) is (2-nitro-3-tetradecoxyphenyl) pyridin-1-ium-1-ylmethyl hydrogen phosphate.
What is the SMILES notation for (2-nitro-3-tetradecoxyphenyl) pyridin-1-ium-1-ylmethyl hydrogen phosphate?
The canonical SMILES for (2-nitro-3-tetradecoxyphenyl) pyridin-1-ium-1-ylmethyl hydrogen phosphate is CCCCCCCCCCCCCCOc1cccc(OP(=O)(O)OC[n+]2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of (2-nitro-3-tetradecoxyphenyl) pyridin-1-ium-1-ylmethyl hydrogen phosphate?
The InChIKey is YSNARUDFTVQJJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H39N2O7P/c1-2-3-4-5-6-7-8-9-10-11-12-16-22-33-24-18-17-19-25(26(24)28(29)30)35-36(31,32)34-23-27-20-14-13-15-21-27/h13-15,17-21H,2-12,16,22-23H2,1H3/p+1.
What are the key properties of (2-nitro-3-tetradecoxyphenyl) pyridin-1-ium-1-ylmethyl hydrogen phosphate?
(2-nitro-3-tetradecoxyphenyl) pyridin-1-ium-1-ylmethyl hydrogen phosphate has a molecular weight of 523.59 g/mol, XLogP of 7.12, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitro-3-tetradecoxyphenyl) pyridin-1-ium-1-ylmethyl hydrogen phosphate is sourced from PubChem (CID 70365394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).