15,18-dimethyl-13-oxa-1-aza-15-azoniaheptacyclo[14.12.0.02,14.03,12.04,9.017,22.023,28]octacosa-2(14),3(12),4,6,8,10,15,17,19,21,23,25,27-tridecaene

C27H19N2O+ — CID 177124588

IUPAC15,18-dimethyl-13-oxa-1-aza-15-azoniaheptacyclo[14.12.0.02,14.03,12.04,9.017,22.023,28]octacosa-2(14),3(12),4,6,8,10,15,17,19,21,23,25,27-tridecaene
SMILESCc1cccc2c3ccccc3n3c4c5c(ccc6ccccc65)oc4[n+](C)c3c12
InChIInChI=1S/C27H19N2O/c1-16-8-7-12-20-19-11-5-6-13-21(19)29-25-24-18-10-4-3-9-17(18)14-15-22(24)30-27(25)28(2)26(29)23(16)20/h3-15H,1-2H3/q+1
InChIKeyBVOPURUCHSBMFS-UHFFFAOYSA-N
MW387.46 g/mol
LogP6.43
Rot. Bonds

About 15,18-dimethyl-13-oxa-1-aza-15-azoniaheptacyclo[14.12.0.02,14.03,12.04,9.017,22.023,28]octacosa-2(14),3(12),4,6,8,10,15,17,19,21,23,25,27-tridecaene

15,18-dimethyl-13-oxa-1-aza-15-azoniaheptacyclo[14.12.0.02,14.03,12.04,9.017,22.023,28]octacosa-2(14),3(12),4,6,8,10,15,17,19,21,23,25,27-tridecaene (PubChem CID 177124588) has the molecular formula C27H19N2O+ and a molecular weight of 387.46 g/mol. Its IUPAC name is 15,18-dimethyl-13-oxa-1-aza-15-azoniaheptacyclo[14.12.0.02,14.03,12.04,9.017,22.023,28]octacosa-2(14),3(12),4,6,8,10,15,17,19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name15,18-dimethyl-13-oxa-1-aza-15-azoniaheptacyclo[14.12.0.02,14.03,12.04,9.017,22.023,28]octacosa-2(14),3(12),4,6,8,10,15,17,19,21,23,25,27-tridecaene
PubChem CID177124588
Molecular FormulaC27H19N2O+
Molecular Weight387.46 g/mol
Exact Mass387.15
IUPAC Name15,18-dimethyl-13-oxa-1-aza-15-azoniaheptacyclo[14.12.0.02,14.03,12.04,9.017,22.023,28]octacosa-2(14),3(12),4,6,8,10,15,17,19,21,23,25,27-tridecaene
SMILESCc1cccc2c3ccccc3n3c4c5c(ccc6ccccc65)oc4[n+](C)c3c12
InChIInChI=1S/C27H19N2O/c1-16-8-7-12-20-19-11-5-6-13-21(19)29-25-24-18-10-4-3-9-17(18)14-15-22(24)30-27(25)28(2)26(29)23(16)20/h3-15H,1-2H3/q+1
InChIKeyBVOPURUCHSBMFS-UHFFFAOYSA-N
XLogP6.43
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.46
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 15,18-dimethyl-13-oxa-1-aza-15-azoniaheptacyclo[14.12.0.02,14.03,12.04,9.017,22.023,28]octacosa-2(14),3(12),4,6,8,10,15,17,19,21,23,25,27-tridecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

13,16-dimethyl-31-oxa-2-aza-16-azoniaoctacyclo[15.15.0.02,15.03,8.09,14.020,32.021,30.022,27]dotriaconta-1(17),3,5,7,9,11,13,15,18,20(32),21(30),22,24,26,28-pentadecaene
CID 177124526
11,14-dimethyl-22-oxa-4-aza-11-azonianonacyclo[19.15.0.03,19.04,12.05,10.013,18.023,36.025,34.028,33]hexatriaconta-1,3(19),5,7,9,11,13,15,17,20,23(36),24,26,28,30,32,34-heptadecaene
CID 176753007
18,21-dimethyl-12-oxa-24-aza-21-azoniahexacyclo[11.11.0.02,11.03,8.014,19.020,24]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 176752971
13,16-dimethyl-1-aza-16-azoniahexacyclo[13.7.0.02,8.03,5.09,14.017,22]docosa-2(8),3(5),6,9,11,13,15,17,19,21-decaene
CID 162283106
3,21-dimethyl-10,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 148752154
21,24-dimethyl-14-oxa-18-aza-21-azoniaheptacyclo[15.11.0.03,15.04,13.07,12.018,22.023,28]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene
CID 176752937
25-methyl-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21,23,25,27,29-pentadecaene
CID 168811096
9,12-dimethyl-5-oxa-1-aza-9-azoniaheptacyclo[13.9.2.02,10.04,8.011,26.018,25.019,24]hexacosa-2,4(8),6,9,11,13,15(26),16,18(25),19,21,23-dodecaene
CID 170235968
3-methyl-14-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 166026678
1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene;ethane
CID 167576917
9,11,14-trimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene
CID 170684570
1,12-dimethylbenzimidazolo[2,1-a]isoquinolin-12-ium
CID 177102437

Frequently Asked Questions

What is the IUPAC name of 15,18-dimethyl-13-oxa-1-aza-15-azoniaheptacyclo[14.12.0.02,14.03,12.04,9.017,22.023,28]octacosa-2(14),3(12),4,6,8,10,15,17,19,21,23,25,27-tridecaene?
The IUPAC name of 15,18-dimethyl-13-oxa-1-aza-15-azoniaheptacyclo[14.12.0.02,14.03,12.04,9.017,22.023,28]octacosa-2(14),3(12),4,6,8,10,15,17,19,21,23,25,27-tridecaene (CID 177124588) is 15,18-dimethyl-13-oxa-1-aza-15-azoniaheptacyclo[14.12.0.02,14.03,12.04,9.017,22.023,28]octacosa-2(14),3(12),4,6,8,10,15,17,19,21,23,25,27-tridecaene.
What is the SMILES notation for 15,18-dimethyl-13-oxa-1-aza-15-azoniaheptacyclo[14.12.0.02,14.03,12.04,9.017,22.023,28]octacosa-2(14),3(12),4,6,8,10,15,17,19,21,23,25,27-tridecaene?
The canonical SMILES for 15,18-dimethyl-13-oxa-1-aza-15-azoniaheptacyclo[14.12.0.02,14.03,12.04,9.017,22.023,28]octacosa-2(14),3(12),4,6,8,10,15,17,19,21,23,25,27-tridecaene is Cc1cccc2c3ccccc3n3c4c5c(ccc6ccccc65)oc4[n+](C)c3c12.
What is the InChIKey of 15,18-dimethyl-13-oxa-1-aza-15-azoniaheptacyclo[14.12.0.02,14.03,12.04,9.017,22.023,28]octacosa-2(14),3(12),4,6,8,10,15,17,19,21,23,25,27-tridecaene?
The InChIKey is BVOPURUCHSBMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N2O/c1-16-8-7-12-20-19-11-5-6-13-21(19)29-25-24-18-10-4-3-9-17(18)14-15-22(24)30-27(25)28(2)26(29)23(16)20/h3-15H,1-2H3/q+1.
What are the key properties of 15,18-dimethyl-13-oxa-1-aza-15-azoniaheptacyclo[14.12.0.02,14.03,12.04,9.017,22.023,28]octacosa-2(14),3(12),4,6,8,10,15,17,19,21,23,25,27-tridecaene?
15,18-dimethyl-13-oxa-1-aza-15-azoniaheptacyclo[14.12.0.02,14.03,12.04,9.017,22.023,28]octacosa-2(14),3(12),4,6,8,10,15,17,19,21,23,25,27-tridecaene has a molecular weight of 387.46 g/mol, XLogP of 6.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15,18-dimethyl-13-oxa-1-aza-15-azoniaheptacyclo[14.12.0.02,14.03,12.04,9.017,22.023,28]octacosa-2(14),3(12),4,6,8,10,15,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 177124588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).