3-carboxypropyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium

C13H25NO5P+ — CID 118177798

IUPAC3-carboxypropyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium
SMILESC=CC[N+](CC=C)(CCCC(=O)O)CCCP(=O)(O)O
InChIInChI=1S/C13H24NO5P/c1-3-8-14(9-4-2,10-5-7-13(15)16)11-6-12-20(17,18)19/h3-4H,1-2,5-12H2,(H2-,15,16,17,18,19)/p+1
InChIKeyAUBAZKXBKPGVQX-UHFFFAOYSA-O
MW306.32 g/mol
LogP1.61
Rot. Bonds12

About 3-carboxypropyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium

3-carboxypropyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium (PubChem CID 118177798) has the molecular formula C13H25NO5P+ and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-carboxypropyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium.

Molecular Properties

Compound Name3-carboxypropyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium
PubChem CID118177798
Molecular FormulaC13H25NO5P+
Molecular Weight306.32 g/mol
Exact Mass306.15
IUPAC Name3-carboxypropyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium
SMILESC=CC[N+](CC=C)(CCCC(=O)O)CCCP(=O)(O)O
InChIInChI=1S/C13H24NO5P/c1-3-8-14(9-4-2,10-5-7-13(15)16)11-6-12-20(17,18)19/h3-4H,1-2,5-12H2,(H2-,15,16,17,18,19)/p+1
InChIKeyAUBAZKXBKPGVQX-UHFFFAOYSA-O
XLogP1.61
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

CID 57213889
CID 57213889
CID 87476443
CID 87476443
CID 87495511
CID 87495511
CID 88647511
CID 88647511
CID 173647516
CID 173647516

Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium?
The IUPAC name of 3-carboxypropyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium (CID 118177798) is 3-carboxypropyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium.
What is the SMILES notation for 3-carboxypropyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium?
The canonical SMILES for 3-carboxypropyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium is C=CC[N+](CC=C)(CCCC(=O)O)CCCP(=O)(O)O.
What is the InChIKey of 3-carboxypropyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium?
The InChIKey is AUBAZKXBKPGVQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H24NO5P/c1-3-8-14(9-4-2,10-5-7-13(15)16)11-6-12-20(17,18)19/h3-4H,1-2,5-12H2,(H2-,15,16,17,18,19)/p+1.
What are the key properties of 3-carboxypropyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium?
3-carboxypropyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium has a molecular weight of 306.32 g/mol, XLogP of 1.61, 12 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium is sourced from PubChem (CID 118177798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).