(5S)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carbohydrazide

C15H19N4O+ — CID 7542883

IUPAC(5S)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carbohydrazide
SMILESNNC(=O)c1ccc2c(c1)c1c3n2CC[NH2+][C@H]3CCC1
InChIInChI=1S/C15H18N4O/c16-18-15(20)9-4-5-13-11(8-9)10-2-1-3-12-14(10)19(13)7-6-17-12/h4-5,8,12,17H,1-3,6-7,16H2,(H,18,20)/p+1/t12-/m0/s1
InChIKeyCJFVUMKTEYKHHJ-LBPRGKRZSA-O
MW271.34 g/mol
LogP0.20
Rot. Bonds1

About (5S)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carbohydrazide

(5S)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carbohydrazide (PubChem CID 7542883) has the molecular formula C15H19N4O+ and a molecular weight of 271.34 g/mol. Its IUPAC name is (5S)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carbohydrazide.

Molecular Properties

Compound Name(5S)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carbohydrazide
PubChem CID7542883
Molecular FormulaC15H19N4O+
Molecular Weight271.34 g/mol
Exact Mass271.16
IUPAC Name(5S)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carbohydrazide
SMILESNNC(=O)c1ccc2c(c1)c1c3n2CC[NH2+][C@H]3CCC1
InChIInChI=1S/C15H18N4O/c16-18-15(20)9-4-5-13-11(8-9)10-2-1-3-12-14(10)19(13)7-6-17-12/h4-5,8,12,17H,1-3,6-7,16H2,(H,18,20)/p+1/t12-/m0/s1
InChIKeyCJFVUMKTEYKHHJ-LBPRGKRZSA-O
XLogP0.20
TPSA76.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carbohydrazide?
The IUPAC name of (5S)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carbohydrazide (CID 7542883) is (5S)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carbohydrazide.
What is the SMILES notation for (5S)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carbohydrazide?
The canonical SMILES for (5S)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carbohydrazide is NNC(=O)c1ccc2c(c1)c1c3n2CC[NH2+][C@H]3CCC1.
What is the InChIKey of (5S)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carbohydrazide?
The InChIKey is CJFVUMKTEYKHHJ-LBPRGKRZSA-O. The full InChI is InChI=1S/C15H18N4O/c16-18-15(20)9-4-5-13-11(8-9)10-2-1-3-12-14(10)19(13)7-6-17-12/h4-5,8,12,17H,1-3,6-7,16H2,(H,18,20)/p+1/t12-/m0/s1.
What are the key properties of (5S)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carbohydrazide?
(5S)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carbohydrazide has a molecular weight of 271.34 g/mol, XLogP of 0.20, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carbohydrazide is sourced from PubChem (CID 7542883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).