sodium 1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-2,4,6,9,12,15-hexaene-6-carbonylazanide

C14H11N4NaO — CID 172689902

IUPACsodium 1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-2,4,6,9,12,15-hexaene-6-carbonylazanide
SMILES[NH-]C(=O)C1=CN2C=C3N(C=C2C=C1)C=C1CC=CN13.[Na+]
InChIInChI=1S/C14H12N4O.Na/c15-14(19)10-3-4-11-7-17-8-12-2-1-5-18(12)13(17)9-16(11)6-10;/h1,3-9H,2H2,(H2,15,19);/q;+1/p-1
InChIKeyBNRCVZQEKSZFJA-UHFFFAOYSA-M
MW274.26 g/mol
LogP-0.64
Rot. Bonds1

About sodium 1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-2,4,6,9,12,15-hexaene-6-carbonylazanide

sodium 1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-2,4,6,9,12,15-hexaene-6-carbonylazanide (PubChem CID 172689902) has the molecular formula C14H11N4NaO and a molecular weight of 274.26 g/mol. Its IUPAC name is sodium 1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-2,4,6,9,12,15-hexaene-6-carbonylazanide.

Molecular Properties

Compound Namesodium 1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-2,4,6,9,12,15-hexaene-6-carbonylazanide
PubChem CID172689902
Molecular FormulaC14H11N4NaO
Molecular Weight274.26 g/mol
Exact Mass274.08
IUPAC Namesodium 1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-2,4,6,9,12,15-hexaene-6-carbonylazanide
SMILES[NH-]C(=O)C1=CN2C=C3N(C=C2C=C1)C=C1CC=CN13.[Na+]
InChIInChI=1S/C14H12N4O.Na/c15-14(19)10-3-4-11-7-17-8-12-2-1-5-18(12)13(17)9-16(11)6-10;/h1,3-9H,2H2,(H2,15,19);/q;+1/p-1
InChIKeyBNRCVZQEKSZFJA-UHFFFAOYSA-M
XLogP-0.64
TPSA50.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze sodium 1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-2,4,6,9,12,15-hexaene-6-carbonylazanide with MolForge

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Related Compounds

2,12-Diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carboxamide
CID 54091461
1H-pyrido[1,2-c]pyrido[1',2':4,5]pyrazino[1,2-a]pyrimidine-11-carboxamide
CID 66594635
1,8,11-Triazatetracyclo[8.6.0.03,8.011,15]hexadeca-2,4,6,9,12,15-hexaene-6-carboxamide
CID 69293232
1,8,11-Triazatetracyclo[8.6.0.03,8.011,15]hexadeca-2,4,6,9,13,15-hexaene-6-carboxamide
CID 69293233
1,4-Diazatricyclo[6.3.1.04,12]dodeca-2,5,7,9-tetraene-6-carboxamide
CID 91609192
1,2,9-Triazatricyclo[7.5.1.02,7]pentadeca-3,5,7,10,12-pentaene-4-carboxamide
CID 151180497
1,8,11-Triazatetracyclo[8.7.0.03,8.011,16]heptadeca-2,4,6,9,12,14,16-heptaene-6-carboxamide
CID 152649173
N-methyl-2,3-dihydroimidazo[1,5-a]pyridine-6-carboxamide
CID 153765265
1,2,9-Triazatricyclo[7.4.1.02,7]tetradeca-3,5,7,10,12-pentaene-4-carboxamide
CID 172812311
1,2,9-Triazatetracyclo[7.5.1.02,7.011,13]pentadeca-3,5,7,10,12-pentaene-4-carboxamide
CID 175760060

Frequently Asked Questions

What is the IUPAC name of sodium 1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-2,4,6,9,12,15-hexaene-6-carbonylazanide?
The IUPAC name of sodium 1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-2,4,6,9,12,15-hexaene-6-carbonylazanide (CID 172689902) is sodium 1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-2,4,6,9,12,15-hexaene-6-carbonylazanide.
What is the SMILES notation for sodium 1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-2,4,6,9,12,15-hexaene-6-carbonylazanide?
The canonical SMILES for sodium 1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-2,4,6,9,12,15-hexaene-6-carbonylazanide is [NH-]C(=O)C1=CN2C=C3N(C=C2C=C1)C=C1CC=CN13.[Na+].
What is the InChIKey of sodium 1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-2,4,6,9,12,15-hexaene-6-carbonylazanide?
The InChIKey is BNRCVZQEKSZFJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12N4O.Na/c15-14(19)10-3-4-11-7-17-8-12-2-1-5-18(12)13(17)9-16(11)6-10;/h1,3-9H,2H2,(H2,15,19);/q;+1/p-1.
What are the key properties of sodium 1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-2,4,6,9,12,15-hexaene-6-carbonylazanide?
sodium 1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-2,4,6,9,12,15-hexaene-6-carbonylazanide has a molecular weight of 274.26 g/mol, XLogP of -0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-2,4,6,9,12,15-hexaene-6-carbonylazanide is sourced from PubChem (CID 172689902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).