6-(4-methylpentyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene

C24H30N3O+ — CID 169044181

IUPAC6-(4-methylpentyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene
SMILESCC(C)CCC[N+]1=c2cc3c(cc2CCC1)=Nc1cc2c(cc1O3)NCCC2
InChIInChI=1S/C24H29N3O/c1-16(2)6-4-10-27-11-5-8-18-13-21-24(15-22(18)27)28-23-14-19-17(7-3-9-25-19)12-20(23)26-21/h12-16H,3-11H2,1-2H3/p+1
InChIKeySKJPERNUCRANIC-UHFFFAOYSA-O
MW376.52 g/mol
LogP3.98
Rot. Bonds4

About 6-(4-methylpentyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene

6-(4-methylpentyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene (PubChem CID 169044181) has the molecular formula C24H30N3O+ and a molecular weight of 376.52 g/mol. Its IUPAC name is 6-(4-methylpentyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene.

Molecular Properties

Compound Name6-(4-methylpentyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene
PubChem CID169044181
Molecular FormulaC24H30N3O+
Molecular Weight376.52 g/mol
Exact Mass376.24
IUPAC Name6-(4-methylpentyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene
SMILESCC(C)CCC[N+]1=c2cc3c(cc2CCC1)=Nc1cc2c(cc1O3)NCCC2
InChIInChI=1S/C24H29N3O/c1-16(2)6-4-10-27-11-5-8-18-13-21-24(15-22(18)27)28-23-14-19-17(7-3-9-25-19)12-20(23)26-21/h12-16H,3-11H2,1-2H3/p+1
InChIKeySKJPERNUCRANIC-UHFFFAOYSA-O
XLogP3.98
TPSA36.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-(4-methylpentyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene with MolForge

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Related Compounds

N-(6-methylheptan-2-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
CID 61252678
N-ethyl-N-(2-methylpropyl)-1,2,3,4-tetrahydroquinolin-7-amine
CID 81215273
N-propan-2-yl-N-propyl-1,2,3,4-tetrahydroquinolin-6-amine
CID 81215496
4-(2-methyl-6,13,20-triaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-2-yl)butanoic acid
CID 164933499
N-propan-2-yl-N-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)propan-1-amine
CID 43269701
N-(2-methylpropyl)-N-propan-2-yl-1,2,3,4-tetrahydroquinolin-5-amine
CID 81215004
N-methyl-N-[1-(1,2,3,4-tetrahydroquinolin-6-yl)propan-2-yl]butan-1-amine
CID 82255932
N-methyl-2-propan-2-yloxy-N-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)ethanamine
CID 81056760
4-(1-hydroxyethyl)-6,7,8,9-tetrahydropyrano[3,2-g]quinolin-2-one
CID 11680341
N-butan-2-yl-1,2,3,4-tetrahydroquinolin-7-amine
CID 79676970
N-butan-2-yl-1,2,3,4-tetrahydroquinolin-6-amine
CID 79678505
N-ethyl-N-(2-methylpropyl)-1,2,3,4-tetrahydroquinoline-6-sulfonamide
CID 43274009

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpentyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene?
The IUPAC name of 6-(4-methylpentyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene (CID 169044181) is 6-(4-methylpentyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene.
What is the SMILES notation for 6-(4-methylpentyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene?
The canonical SMILES for 6-(4-methylpentyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene is CC(C)CCC[N+]1=c2cc3c(cc2CCC1)=Nc1cc2c(cc1O3)NCCC2.
What is the InChIKey of 6-(4-methylpentyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene?
The InChIKey is SKJPERNUCRANIC-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H29N3O/c1-16(2)6-4-10-27-11-5-8-18-13-21-24(15-22(18)27)28-23-14-19-17(7-3-9-25-19)12-20(23)26-21/h12-16H,3-11H2,1-2H3/p+1.
What are the key properties of 6-(4-methylpentyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene?
6-(4-methylpentyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene has a molecular weight of 376.52 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpentyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene is sourced from PubChem (CID 169044181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).