azane;2,3-diphosphonopent-4-enyl-tris(2,3-diphosphonopropyl)azanium

C14H41N2O24P8+ — CID 88611202

IUPACazane;2,3-diphosphonopent-4-enyl-tris(2,3-diphosphonopropyl)azanium
SMILESC=CC(C(C[N+](CC(CP(=O)(O)O)P(=O)(O)O)(CC(CP(=O)(O)O)P(=O)(O)O)CC(CP(=O)(O)O)P(=O)(O)O)P(=O)(O)O)P(=O)(O)O.N
InChIInChI=1S/C14H37NO24P8.H3N/c1-2-13(46(34,35)36)14(47(37,38)39)6-15(3-10(43(25,26)27)7-40(16,17)18,4-11(44(28,29)30)8-41(19,20)21)5-12(45(31,32)33)9-42(22,23)24;/h2,10-14H,1,3-9H2,(H15-,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39);1H3/p+1
InChIKeyMXMHYEGUURRVEB-UHFFFAOYSA-O
MW869.26 g/mol
LogP-2.58
Rot. Bonds21

About azane;2,3-diphosphonopent-4-enyl-tris(2,3-diphosphonopropyl)azanium

azane;2,3-diphosphonopent-4-enyl-tris(2,3-diphosphonopropyl)azanium (PubChem CID 88611202) has the molecular formula C14H41N2O24P8+ and a molecular weight of 869.26 g/mol. Its IUPAC name is azane;2,3-diphosphonopent-4-enyl-tris(2,3-diphosphonopropyl)azanium.

Molecular Properties

Compound Nameazane;2,3-diphosphonopent-4-enyl-tris(2,3-diphosphonopropyl)azanium
PubChem CID88611202
Molecular FormulaC14H41N2O24P8+
Molecular Weight869.26 g/mol
Exact Mass868.99
IUPAC Nameazane;2,3-diphosphonopent-4-enyl-tris(2,3-diphosphonopropyl)azanium
SMILESC=CC(C(C[N+](CC(CP(=O)(O)O)P(=O)(O)O)(CC(CP(=O)(O)O)P(=O)(O)O)CC(CP(=O)(O)O)P(=O)(O)O)P(=O)(O)O)P(=O)(O)O.N
InChIInChI=1S/C14H37NO24P8.H3N/c1-2-13(46(34,35)36)14(47(37,38)39)6-15(3-10(43(25,26)27)7-40(16,17)18,4-11(44(28,29)30)8-41(19,20)21)5-12(45(31,32)33)9-42(22,23)24;/h2,10-14H,1,3-9H2,(H15-,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39);1H3/p+1
InChIKeyMXMHYEGUURRVEB-UHFFFAOYSA-O
XLogP-2.58
TPSA495.24 Ų
H-Bond Donors17
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.26
LogP ≤ 5-2.58
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of azane;2,3-diphosphonopent-4-enyl-tris(2,3-diphosphonopropyl)azanium?
The IUPAC name of azane;2,3-diphosphonopent-4-enyl-tris(2,3-diphosphonopropyl)azanium (CID 88611202) is azane;2,3-diphosphonopent-4-enyl-tris(2,3-diphosphonopropyl)azanium.
What is the SMILES notation for azane;2,3-diphosphonopent-4-enyl-tris(2,3-diphosphonopropyl)azanium?
The canonical SMILES for azane;2,3-diphosphonopent-4-enyl-tris(2,3-diphosphonopropyl)azanium is C=CC(C(C[N+](CC(CP(=O)(O)O)P(=O)(O)O)(CC(CP(=O)(O)O)P(=O)(O)O)CC(CP(=O)(O)O)P(=O)(O)O)P(=O)(O)O)P(=O)(O)O.N.
What is the InChIKey of azane;2,3-diphosphonopent-4-enyl-tris(2,3-diphosphonopropyl)azanium?
The InChIKey is MXMHYEGUURRVEB-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H37NO24P8.H3N/c1-2-13(46(34,35)36)14(47(37,38)39)6-15(3-10(43(25,26)27)7-40(16,17)18,4-11(44(28,29)30)8-41(19,20)21)5-12(45(31,32)33)9-42(22,23)24;/h2,10-14H,1,3-9H2,(H15-,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39);1H3/p+1.
What are the key properties of azane;2,3-diphosphonopent-4-enyl-tris(2,3-diphosphonopropyl)azanium?
azane;2,3-diphosphonopent-4-enyl-tris(2,3-diphosphonopropyl)azanium has a molecular weight of 869.26 g/mol, XLogP of -2.58, 21 rotatable bonds, 17 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2,3-diphosphonopent-4-enyl-tris(2,3-diphosphonopropyl)azanium is sourced from PubChem (CID 88611202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).