18-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-3,24-dimethyl-6,10-bis(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene

C42H47N4S+ — CID 168733453

IUPAC18-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-3,24-dimethyl-6,10-bis(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
SMILESCc1c2c(c(CC(C)C)c3ccc(CC(C)C)cc13)Sc1cc3ccc(-c4nc(C(C)C)nc(C(C)C)n4)cc3c3cc[n+](C)c-2c13
InChIInChI=1S/C42H47N4S/c1-22(2)17-27-11-14-30-32(19-27)26(9)36-38-37-31(15-16-46(38)10)33-20-29(42-44-40(24(5)6)43-41(45-42)25(7)8)13-12-28(33)21-35(37)47-39(36)34(30)18-23(3)4/h11-16,19-25H,17-18H2,1-10H3/q+1
InChIKeyUWMDSPQGYPVOHU-UHFFFAOYSA-N
MW639.93 g/mol
LogP10.91
Rot. Bonds7

About 18-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-3,24-dimethyl-6,10-bis(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene

18-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-3,24-dimethyl-6,10-bis(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene (PubChem CID 168733453) has the molecular formula C42H47N4S+ and a molecular weight of 639.93 g/mol. Its IUPAC name is 18-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-3,24-dimethyl-6,10-bis(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene.

Molecular Properties

Compound Name18-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-3,24-dimethyl-6,10-bis(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
PubChem CID168733453
Molecular FormulaC42H47N4S+
Molecular Weight639.93 g/mol
Exact Mass639.35
IUPAC Name18-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-3,24-dimethyl-6,10-bis(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
SMILESCc1c2c(c(CC(C)C)c3ccc(CC(C)C)cc13)Sc1cc3ccc(-c4nc(C(C)C)nc(C(C)C)n4)cc3c3cc[n+](C)c-2c13
InChIInChI=1S/C42H47N4S/c1-22(2)17-27-11-14-30-32(19-27)26(9)36-38-37-31(15-16-46(38)10)33-20-29(42-44-40(24(5)6)43-41(45-42)25(7)8)13-12-28(33)21-35(37)47-39(36)34(30)18-23(3)4/h11-16,19-25H,17-18H2,1-10H3/q+1
InChIKeyUWMDSPQGYPVOHU-UHFFFAOYSA-N
XLogP10.91
TPSA42.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.93
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 18-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-3,24-dimethyl-6,10-bis(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-3,24-dimethyl-6,10-bis(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?
The IUPAC name of 18-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-3,24-dimethyl-6,10-bis(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene (CID 168733453) is 18-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-3,24-dimethyl-6,10-bis(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene.
What is the SMILES notation for 18-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-3,24-dimethyl-6,10-bis(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?
The canonical SMILES for 18-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-3,24-dimethyl-6,10-bis(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene is Cc1c2c(c(CC(C)C)c3ccc(CC(C)C)cc13)Sc1cc3ccc(-c4nc(C(C)C)nc(C(C)C)n4)cc3c3cc[n+](C)c-2c13.
What is the InChIKey of 18-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-3,24-dimethyl-6,10-bis(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?
The InChIKey is UWMDSPQGYPVOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N4S/c1-22(2)17-27-11-14-30-32(19-27)26(9)36-38-37-31(15-16-46(38)10)33-20-29(42-44-40(24(5)6)43-41(45-42)25(7)8)13-12-28(33)21-35(37)47-39(36)34(30)18-23(3)4/h11-16,19-25H,17-18H2,1-10H3/q+1.
What are the key properties of 18-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-3,24-dimethyl-6,10-bis(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?
18-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-3,24-dimethyl-6,10-bis(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene has a molecular weight of 639.93 g/mol, XLogP of 10.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-3,24-dimethyl-6,10-bis(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene is sourced from PubChem (CID 168733453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).