15,18,27-trimethyl-10-oxa-27-aza-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene

C28H21N2O+ — CID 170655156

IUPAC15,18,27-trimethyl-10-oxa-27-aza-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene
SMILESCc1c2c(cc3ccccc13)N(C)c1cc3c4ccccc4oc3c3cc[n+](C)c-2c13
InChIInChI=1S/C28H21N2O/c1-16-18-9-5-4-8-17(18)14-22-25(16)27-26-20(12-13-29(27)2)28-21(15-23(26)30(22)3)19-10-6-7-11-24(19)31-28/h4-15H,1-3H3/q+1
InChIKeyVJIVPQWDBHJLSE-UHFFFAOYSA-N
MW401.49 g/mol
LogP6.77
Rot. Bonds

About 15,18,27-trimethyl-10-oxa-27-aza-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene

15,18,27-trimethyl-10-oxa-27-aza-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene (PubChem CID 170655156) has the molecular formula C28H21N2O+ and a molecular weight of 401.49 g/mol. Its IUPAC name is 15,18,27-trimethyl-10-oxa-27-aza-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene.

Molecular Properties

Compound Name15,18,27-trimethyl-10-oxa-27-aza-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene
PubChem CID170655156
Molecular FormulaC28H21N2O+
Molecular Weight401.49 g/mol
Exact Mass401.16
IUPAC Name15,18,27-trimethyl-10-oxa-27-aza-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene
SMILESCc1c2c(cc3ccccc13)N(C)c1cc3c4ccccc4oc3c3cc[n+](C)c-2c13
InChIInChI=1S/C28H21N2O/c1-16-18-9-5-4-8-17(18)14-22-25(16)27-26-20(12-13-29(27)2)28-21(15-23(26)30(22)3)19-10-6-7-11-24(19)31-28/h4-15H,1-3H3/q+1
InChIKeyVJIVPQWDBHJLSE-UHFFFAOYSA-N
XLogP6.77
TPSA20.26 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 15,18,27-trimethyl-10-oxa-27-aza-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 15,18,27-trimethyl-10-oxa-27-aza-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene?
The IUPAC name of 15,18,27-trimethyl-10-oxa-27-aza-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene (CID 170655156) is 15,18,27-trimethyl-10-oxa-27-aza-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene.
What is the SMILES notation for 15,18,27-trimethyl-10-oxa-27-aza-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene?
The canonical SMILES for 15,18,27-trimethyl-10-oxa-27-aza-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene is Cc1c2c(cc3ccccc13)N(C)c1cc3c4ccccc4oc3c3cc[n+](C)c-2c13.
What is the InChIKey of 15,18,27-trimethyl-10-oxa-27-aza-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene?
The InChIKey is VJIVPQWDBHJLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N2O/c1-16-18-9-5-4-8-17(18)14-22-25(16)27-26-20(12-13-29(27)2)28-21(15-23(26)30(22)3)19-10-6-7-11-24(19)31-28/h4-15H,1-3H3/q+1.
What are the key properties of 15,18,27-trimethyl-10-oxa-27-aza-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene?
15,18,27-trimethyl-10-oxa-27-aza-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene has a molecular weight of 401.49 g/mol, XLogP of 6.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15,18,27-trimethyl-10-oxa-27-aza-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4,6,8,11,13,15,17,19,21,23,25-tridecaene is sourced from PubChem (CID 170655156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).