7,10,10,18,18-pentamethyl-14-phenyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaene

C34H39N2+ — CID 126749004

IUPAC7,10,10,18,18-pentamethyl-14-phenyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaene
SMILESCN1CCC(C)(C)c2cc3c(cc21)Cc1c2c4c(cc1=C3c1ccccc1)C(C)(C)CC[N+]=4CCC2
InChIInChI=1S/C34H39N2/c1-33(2)13-16-35(5)30-19-23-18-26-24-12-9-15-36-17-14-34(3,4)29(32(24)36)21-27(26)31(25(23)20-28(30)33)22-10-7-6-8-11-22/h6-8,10-11,19-21H,9,12-18H2,1-5H3/q+1
InChIKeyXKGMTQFIELVZKH-UHFFFAOYSA-N
MW475.70 g/mol
LogP5.07
Rot. Bonds1

About 7,10,10,18,18-pentamethyl-14-phenyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaene

7,10,10,18,18-pentamethyl-14-phenyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaene (PubChem CID 126749004) has the molecular formula C34H39N2+ and a molecular weight of 475.70 g/mol. Its IUPAC name is 7,10,10,18,18-pentamethyl-14-phenyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaene.

Molecular Properties

Compound Name7,10,10,18,18-pentamethyl-14-phenyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaene
PubChem CID126749004
Molecular FormulaC34H39N2+
Molecular Weight475.70 g/mol
Exact Mass475.31
IUPAC Name7,10,10,18,18-pentamethyl-14-phenyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaene
SMILESCN1CCC(C)(C)c2cc3c(cc21)Cc1c2c4c(cc1=C3c1ccccc1)C(C)(C)CC[N+]=4CCC2
InChIInChI=1S/C34H39N2/c1-33(2)13-16-35(5)30-19-23-18-26-24-12-9-15-36-17-14-34(3,4)29(32(24)36)21-27(26)31(25(23)20-28(30)33)22-10-7-6-8-11-22/h6-8,10-11,19-21H,9,12-18H2,1-5H3/q+1
InChIKeyXKGMTQFIELVZKH-UHFFFAOYSA-N
XLogP5.07
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.70
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7,10,10,18,18-pentamethyl-14-phenyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,10,10,18,18-pentamethyl-14-phenyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaene?
The IUPAC name of 7,10,10,18,18-pentamethyl-14-phenyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaene (CID 126749004) is 7,10,10,18,18-pentamethyl-14-phenyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaene.
What is the SMILES notation for 7,10,10,18,18-pentamethyl-14-phenyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaene?
The canonical SMILES for 7,10,10,18,18-pentamethyl-14-phenyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaene is CN1CCC(C)(C)c2cc3c(cc21)Cc1c2c4c(cc1=C3c1ccccc1)C(C)(C)CC[N+]=4CCC2.
What is the InChIKey of 7,10,10,18,18-pentamethyl-14-phenyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaene?
The InChIKey is XKGMTQFIELVZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N2/c1-33(2)13-16-35(5)30-19-23-18-26-24-12-9-15-36-17-14-34(3,4)29(32(24)36)21-27(26)31(25(23)20-28(30)33)22-10-7-6-8-11-22/h6-8,10-11,19-21H,9,12-18H2,1-5H3/q+1.
What are the key properties of 7,10,10,18,18-pentamethyl-14-phenyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaene?
7,10,10,18,18-pentamethyl-14-phenyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaene has a molecular weight of 475.70 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10,10,18,18-pentamethyl-14-phenyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaene is sourced from PubChem (CID 126749004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).