5,20-bis(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-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(25),17,19,21,23-tridecaene

C37H40N3+ — CID 170235136

IUPAC5,20-bis(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-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(25),17,19,21,23-tridecaene
SMILESCc1c2cc(CC(C)(C)C)ccc2c(C)c2c1c1c3c(ccc4c5cc(CC(C)(C)C)ccc5n2c43)nc[n+]1C
InChIInChI=1S/C37H40N3/c1-21-27-16-23(18-36(3,4)5)10-12-25(27)22(2)33-31(21)35-32-29(38-20-39(35)9)14-13-26-28-17-24(19-37(6,7)8)11-15-30(28)40(33)34(26)32/h10-17,20H,18-19H2,1-9H3/q+1
InChIKeyAOZWKDPQYRLTET-UHFFFAOYSA-N
MW526.75 g/mol
LogP9.16
Rot. Bonds2

About 5,20-bis(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-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(25),17,19,21,23-tridecaene

5,20-bis(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-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(25),17,19,21,23-tridecaene (PubChem CID 170235136) has the molecular formula C37H40N3+ and a molecular weight of 526.75 g/mol. Its IUPAC name is 5,20-bis(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-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(25),17,19,21,23-tridecaene.

Molecular Properties

Compound Name5,20-bis(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-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(25),17,19,21,23-tridecaene
PubChem CID170235136
Molecular FormulaC37H40N3+
Molecular Weight526.75 g/mol
Exact Mass526.32
IUPAC Name5,20-bis(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-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(25),17,19,21,23-tridecaene
SMILESCc1c2cc(CC(C)(C)C)ccc2c(C)c2c1c1c3c(ccc4c5cc(CC(C)(C)C)ccc5n2c43)nc[n+]1C
InChIInChI=1S/C37H40N3/c1-21-27-16-23(18-36(3,4)5)10-12-25(27)22(2)33-31(21)35-32-29(38-20-39(35)9)14-13-26-28-17-24(19-37(6,7)8)11-15-30(28)40(33)34(26)32/h10-17,20H,18-19H2,1-9H3/q+1
InChIKeyAOZWKDPQYRLTET-UHFFFAOYSA-N
XLogP9.16
TPSA21.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.75
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5,20-bis(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-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(25),17,19,21,23-tridecaene with MolForge

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Related Compounds

4-cyclopentyl-20-(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-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(25),17,19,21,23-tridecaene
CID 170235270
20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-4-(trifluoromethyl)-1,12-diaza-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(25),17,19,21,23-tridecaene
CID 169015386
20-(2,2-dimethylpropyl)-14,17-dimethyl-5-(trifluoromethyl)-1,12-diaza-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(25),17,19,21,23-tridecaene
CID 169015401
20-(2,2-dimethylpropyl)-4-fluoro-14,17,24-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(25),17,19,21,23-tridecaene
CID 170233773
14,17,24-trimethyl-9-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,12-diaza-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 169015488
6-(2,2-dimethylpropyl)-10,11,14-trimethyl-1,16-diaza-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 166030018
19-(2,2-dimethylpropyl)-3,5,6,9-tetramethyl-11-(trifluoromethyl)-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaene
CID 169015431
[12,13-dideuterio-20,24-bis(2,2-dimethylpropyl)-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(25),17,19,21,23-tridecaen-4-yl]-trimethylsilane
CID 169015232
[20,24-bis(2,2-dimethylpropyl)-14,17-dimethyl-9-trimethylsilyl-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(25),17,19,21,23-tridecaen-10-yl]-trimethylsilane
CID 169015566
10,20-bis(2,2-dimethylpropyl)-24-(2-iodo-2-methylpropyl)-14,17-dimethyl-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(25),17,19,21,23-tridecaene
CID 170234253
19-(2,2-dimethylpropyl)-11,14-dimethyl-6-propan-2-yl-1,16-diaza-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 170684897
19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1,16-diaza-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 170684279

Frequently Asked Questions

What is the IUPAC name of 5,20-bis(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-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(25),17,19,21,23-tridecaene?
The IUPAC name of 5,20-bis(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-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(25),17,19,21,23-tridecaene (CID 170235136) is 5,20-bis(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-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(25),17,19,21,23-tridecaene.
What is the SMILES notation for 5,20-bis(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-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(25),17,19,21,23-tridecaene?
The canonical SMILES for 5,20-bis(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-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(25),17,19,21,23-tridecaene is Cc1c2cc(CC(C)(C)C)ccc2c(C)c2c1c1c3c(ccc4c5cc(CC(C)(C)C)ccc5n2c43)nc[n+]1C.
What is the InChIKey of 5,20-bis(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-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(25),17,19,21,23-tridecaene?
The InChIKey is AOZWKDPQYRLTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N3/c1-21-27-16-23(18-36(3,4)5)10-12-25(27)22(2)33-31(21)35-32-29(38-20-39(35)9)14-13-26-28-17-24(19-37(6,7)8)11-15-30(28)40(33)34(26)32/h10-17,20H,18-19H2,1-9H3/q+1.
What are the key properties of 5,20-bis(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-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(25),17,19,21,23-tridecaene?
5,20-bis(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-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(25),17,19,21,23-tridecaene has a molecular weight of 526.75 g/mol, XLogP of 9.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,20-bis(2,2-dimethylpropyl)-14,17,24-trimethyl-1,12-diaza-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(25),17,19,21,23-tridecaene is sourced from PubChem (CID 170235136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).