tetrasodium;N-(diphosphonatomethyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-amine

C7H13N5Na4O6P2S — CID 139621158

IUPACtetrasodium;N-(diphosphonatomethyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-amine
SMILESCn1nnnc1SCCCCNC(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C7H17N5O6P2S.4Na/c1-12-6(9-10-11-12)21-5-3-2-4-8-7(19(13,14)15)20(16,17)18;;;;/h7-8H,2-5H2,1H3,(H2,13,14,15)(H2,16,17,18);;;;/q;4*+1/p-4
InChIKeyZBEITOFQDZZZBC-UHFFFAOYSA-J
MW449.19 g/mol
LogP-15.20
Rot. Bonds9

About tetrasodium;N-(diphosphonatomethyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-amine

tetrasodium;N-(diphosphonatomethyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-amine (PubChem CID 139621158) has the molecular formula C7H13N5Na4O6P2S and a molecular weight of 449.19 g/mol. Its IUPAC name is tetrasodium;N-(diphosphonatomethyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-amine.

Molecular Properties

Compound Nametetrasodium;N-(diphosphonatomethyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-amine
PubChem CID139621158
Molecular FormulaC7H13N5Na4O6P2S
Molecular Weight449.19 g/mol
Exact Mass448.97
IUPAC Nametetrasodium;N-(diphosphonatomethyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-amine
SMILESCn1nnnc1SCCCCNC(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C7H17N5O6P2S.4Na/c1-12-6(9-10-11-12)21-5-3-2-4-8-7(19(13,14)15)20(16,17)18;;;;/h7-8H,2-5H2,1H3,(H2,13,14,15)(H2,16,17,18);;;;/q;4*+1/p-4
InChIKeyZBEITOFQDZZZBC-UHFFFAOYSA-J
XLogP-15.20
TPSA182.01 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.19
LogP ≤ 5-15.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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 tetrasodium;N-(diphosphonatomethyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-amine?
The IUPAC name of tetrasodium;N-(diphosphonatomethyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-amine (CID 139621158) is tetrasodium;N-(diphosphonatomethyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-amine.
What is the SMILES notation for tetrasodium;N-(diphosphonatomethyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-amine?
The canonical SMILES for tetrasodium;N-(diphosphonatomethyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-amine is Cn1nnnc1SCCCCNC(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;N-(diphosphonatomethyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-amine?
The InChIKey is ZBEITOFQDZZZBC-UHFFFAOYSA-J. The full InChI is InChI=1S/C7H17N5O6P2S.4Na/c1-12-6(9-10-11-12)21-5-3-2-4-8-7(19(13,14)15)20(16,17)18;;;;/h7-8H,2-5H2,1H3,(H2,13,14,15)(H2,16,17,18);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;N-(diphosphonatomethyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-amine?
tetrasodium;N-(diphosphonatomethyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-amine has a molecular weight of 449.19 g/mol, XLogP of -15.20, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;N-(diphosphonatomethyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-amine is sourced from PubChem (CID 139621158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).