[9-(3-aminopropyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaene-8-carbonyl]-trimethylazanium

C22H29N4O+ — CID 54190251

IUPAC[9-(3-aminopropyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaene-8-carbonyl]-trimethylazanium
SMILESC[N+](C)(C)C(=O)N1c2ccccc2N2CCc3cccc(c32)C1CCCN
InChIInChI=1S/C22H29N4O/c1-26(2,3)22(27)25-18(12-7-14-23)17-9-6-8-16-13-15-24(21(16)17)19-10-4-5-11-20(19)25/h4-6,8-11,18H,7,12-15,23H2,1-3H3/q+1
InChIKeyCCDLKWWAWUBYNW-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.81
Rot. Bonds3

About [9-(3-aminopropyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaene-8-carbonyl]-trimethylazanium

[9-(3-aminopropyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaene-8-carbonyl]-trimethylazanium (PubChem CID 54190251) has the molecular formula C22H29N4O+ and a molecular weight of 365.50 g/mol. Its IUPAC name is [9-(3-aminopropyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaene-8-carbonyl]-trimethylazanium.

Molecular Properties

Compound Name[9-(3-aminopropyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaene-8-carbonyl]-trimethylazanium
PubChem CID54190251
Molecular FormulaC22H29N4O+
Molecular Weight365.50 g/mol
Exact Mass365.23
IUPAC Name[9-(3-aminopropyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaene-8-carbonyl]-trimethylazanium
SMILESC[N+](C)(C)C(=O)N1c2ccccc2N2CCc3cccc(c32)C1CCCN
InChIInChI=1S/C22H29N4O/c1-26(2,3)22(27)25-18(12-7-14-23)17-9-6-8-16-13-15-24(21(16)17)19-10-4-5-11-20(19)25/h4-6,8-11,18H,7,12-15,23H2,1-3H3/q+1
InChIKeyCCDLKWWAWUBYNW-UHFFFAOYSA-N
XLogP3.81
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-(3-aminopropyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaene-8-carbonyl]-trimethylazanium?
The IUPAC name of [9-(3-aminopropyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaene-8-carbonyl]-trimethylazanium (CID 54190251) is [9-(3-aminopropyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaene-8-carbonyl]-trimethylazanium.
What is the SMILES notation for [9-(3-aminopropyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaene-8-carbonyl]-trimethylazanium?
The canonical SMILES for [9-(3-aminopropyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaene-8-carbonyl]-trimethylazanium is C[N+](C)(C)C(=O)N1c2ccccc2N2CCc3cccc(c32)C1CCCN.
What is the InChIKey of [9-(3-aminopropyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaene-8-carbonyl]-trimethylazanium?
The InChIKey is CCDLKWWAWUBYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N4O/c1-26(2,3)22(27)25-18(12-7-14-23)17-9-6-8-16-13-15-24(21(16)17)19-10-4-5-11-20(19)25/h4-6,8-11,18H,7,12-15,23H2,1-3H3/q+1.
What are the key properties of [9-(3-aminopropyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaene-8-carbonyl]-trimethylazanium?
[9-(3-aminopropyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaene-8-carbonyl]-trimethylazanium has a molecular weight of 365.50 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(3-aminopropyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaene-8-carbonyl]-trimethylazanium is sourced from PubChem (CID 54190251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).