14,17-dimethyl-6-phenyl-24-propan-2-yl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene

C36H29N2+ — CID 170233006

IUPAC14,17-dimethyl-6-phenyl-24-propan-2-yl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
SMILESCc1c2ccccc2c(C(C)C)c2c1c1c3c(ccc4c5c(-c6ccccc6)cccc5n2c43)cc[n+]1C
InChIInChI=1S/C36H29N2/c1-21(2)30-27-14-9-8-13-25(27)22(3)31-35-32-24(19-20-37(35)4)17-18-28-33-26(23-11-6-5-7-12-23)15-10-16-29(33)38(34(28)32)36(30)31/h5-21H,1-4H3/q+1
InChIKeyOSNHXQXGYCIIIY-UHFFFAOYSA-N
MW489.64 g/mol
LogP9.07
Rot. Bonds2

About 14,17-dimethyl-6-phenyl-24-propan-2-yl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene

14,17-dimethyl-6-phenyl-24-propan-2-yl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene (PubChem CID 170233006) has the molecular formula C36H29N2+ and a molecular weight of 489.64 g/mol. Its IUPAC name is 14,17-dimethyl-6-phenyl-24-propan-2-yl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene.

Molecular Properties

Compound Name14,17-dimethyl-6-phenyl-24-propan-2-yl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
PubChem CID170233006
Molecular FormulaC36H29N2+
Molecular Weight489.64 g/mol
Exact Mass489.23
IUPAC Name14,17-dimethyl-6-phenyl-24-propan-2-yl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
SMILESCc1c2ccccc2c(C(C)C)c2c1c1c3c(ccc4c5c(-c6ccccc6)cccc5n2c43)cc[n+]1C
InChIInChI=1S/C36H29N2/c1-21(2)30-27-14-9-8-13-25(27)22(3)31-35-32-24(19-20-37(35)4)17-18-28-33-26(23-11-6-5-7-12-23)15-10-16-29(33)38(34(28)32)36(30)31/h5-21H,1-4H3/q+1
InChIKeyOSNHXQXGYCIIIY-UHFFFAOYSA-N
XLogP9.07
TPSA8.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 14,17-dimethyl-6-phenyl-24-propan-2-yl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene with MolForge

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Related Compounds

14,17,24-trimethyl-6-phenyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170232949
6-tert-butyl-14,17-dimethyl-24-propan-2-yl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170232973
4-tert-butyl-14,17-dimethyl-24-propan-2-yl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170233931
10,11,14-trimethyl-3-phenyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene
CID 166029668
19-isocyano-11,14-dimethyl-6-phenyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
CID 170684207
3,5,6,9-tetramethyl-14-phenyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene
CID 170230857
19-(1-adamantyl)-10,11,14-trimethyl-6-phenyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
CID 166029446
19-cyclohexyl-10,11,14-trimethyl-6-phenyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
CID 166029963
3-fluoro-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170232057
6,10,11,14-tetramethyl-19-phenyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
CID 166030079
6,11,14-trimethyl-1-aza-14-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 170685466
24-(2,2-dimethylpropyl)-4,14,17-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170233863

Frequently Asked Questions

What is the IUPAC name of 14,17-dimethyl-6-phenyl-24-propan-2-yl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene?
The IUPAC name of 14,17-dimethyl-6-phenyl-24-propan-2-yl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene (CID 170233006) is 14,17-dimethyl-6-phenyl-24-propan-2-yl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene.
What is the SMILES notation for 14,17-dimethyl-6-phenyl-24-propan-2-yl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene?
The canonical SMILES for 14,17-dimethyl-6-phenyl-24-propan-2-yl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene is Cc1c2ccccc2c(C(C)C)c2c1c1c3c(ccc4c5c(-c6ccccc6)cccc5n2c43)cc[n+]1C.
What is the InChIKey of 14,17-dimethyl-6-phenyl-24-propan-2-yl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene?
The InChIKey is OSNHXQXGYCIIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N2/c1-21(2)30-27-14-9-8-13-25(27)22(3)31-35-32-24(19-20-37(35)4)17-18-28-33-26(23-11-6-5-7-12-23)15-10-16-29(33)38(34(28)32)36(30)31/h5-21H,1-4H3/q+1.
What are the key properties of 14,17-dimethyl-6-phenyl-24-propan-2-yl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene?
14,17-dimethyl-6-phenyl-24-propan-2-yl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene has a molecular weight of 489.64 g/mol, XLogP of 9.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14,17-dimethyl-6-phenyl-24-propan-2-yl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene is sourced from PubChem (CID 170233006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).