(2S)-2-azaniumyl-4-[4-(diaminomethylideneazaniumyl)butylazaniumyl]butanoate

C9H23N5O2+2 — CID 170835709

IUPAC(2S)-2-azaniumyl-4-[4-(diaminomethylideneazaniumyl)butylazaniumyl]butanoate
SMILESNC(N)=[NH+]CCCC[NH2+]CC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C9H21N5O2/c10-7(8(15)16)3-6-13-4-1-2-5-14-9(11)12/h7,13H,1-6,10H2,(H,15,16)(H4,11,12,14)/p+2/t7-/m0/s1
InChIKeyQFUFHOKZTAVOFF-ZETCQYMHSA-P
MW233.32 g/mol
LogP-6.57
Rot. Bonds9

About (2S)-2-azaniumyl-4-[4-(diaminomethylideneazaniumyl)butylazaniumyl]butanoate

(2S)-2-azaniumyl-4-[4-(diaminomethylideneazaniumyl)butylazaniumyl]butanoate (PubChem CID 170835709) has the molecular formula C9H23N5O2+2 and a molecular weight of 233.32 g/mol. Its IUPAC name is (2S)-2-azaniumyl-4-[4-(diaminomethylideneazaniumyl)butylazaniumyl]butanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-4-[4-(diaminomethylideneazaniumyl)butylazaniumyl]butanoate
PubChem CID170835709
Molecular FormulaC9H23N5O2+2
Molecular Weight233.32 g/mol
Exact Mass233.18
IUPAC Name(2S)-2-azaniumyl-4-[4-(diaminomethylideneazaniumyl)butylazaniumyl]butanoate
SMILESNC(N)=[NH+]CCCC[NH2+]CC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C9H21N5O2/c10-7(8(15)16)3-6-13-4-1-2-5-14-9(11)12/h7,13H,1-6,10H2,(H,15,16)(H4,11,12,14)/p+2/t7-/m0/s1
InChIKeyQFUFHOKZTAVOFF-ZETCQYMHSA-P
XLogP-6.57
TPSA150.39 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.32
LogP ≤ 5-6.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-4-[4-(diaminomethylideneazaniumyl)butylazaniumyl]butanoate?
The IUPAC name of (2S)-2-azaniumyl-4-[4-(diaminomethylideneazaniumyl)butylazaniumyl]butanoate (CID 170835709) is (2S)-2-azaniumyl-4-[4-(diaminomethylideneazaniumyl)butylazaniumyl]butanoate.
What is the SMILES notation for (2S)-2-azaniumyl-4-[4-(diaminomethylideneazaniumyl)butylazaniumyl]butanoate?
The canonical SMILES for (2S)-2-azaniumyl-4-[4-(diaminomethylideneazaniumyl)butylazaniumyl]butanoate is NC(N)=[NH+]CCCC[NH2+]CC[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-4-[4-(diaminomethylideneazaniumyl)butylazaniumyl]butanoate?
The InChIKey is QFUFHOKZTAVOFF-ZETCQYMHSA-P. The full InChI is InChI=1S/C9H21N5O2/c10-7(8(15)16)3-6-13-4-1-2-5-14-9(11)12/h7,13H,1-6,10H2,(H,15,16)(H4,11,12,14)/p+2/t7-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-4-[4-(diaminomethylideneazaniumyl)butylazaniumyl]butanoate?
(2S)-2-azaniumyl-4-[4-(diaminomethylideneazaniumyl)butylazaniumyl]butanoate has a molecular weight of 233.32 g/mol, XLogP of -6.57, 9 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-4-[4-(diaminomethylideneazaniumyl)butylazaniumyl]butanoate is sourced from PubChem (CID 170835709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).