6,18-dimethyl-7-tetradecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene

C38H46N2 — CID 58410691

IUPAC6,18-dimethyl-7-tetradecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
SMILESCCCCCCCCCCCCCCc1cc2c3ccc4c(ccc5c4ccc4c5ccn4C)c3ccc2n1C
InChIInChI=1S/C38H46N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-28-27-36-34-20-18-29-30(32(34)22-24-38(36)40(28)3)17-19-33-31(29)21-23-37-35(33)25-26-39(37)2/h17-27H,4-16H2,1-3H3
InChIKeyGMPGQAQAAKVWEF-UHFFFAOYSA-N
MW530.80 g/mol
LogP11.37
Rot. Bonds13

About 6,18-dimethyl-7-tetradecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene

6,18-dimethyl-7-tetradecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene (PubChem CID 58410691) has the molecular formula C38H46N2 and a molecular weight of 530.80 g/mol. Its IUPAC name is 6,18-dimethyl-7-tetradecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene.

Molecular Properties

Compound Name6,18-dimethyl-7-tetradecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
PubChem CID58410691
Molecular FormulaC38H46N2
Molecular Weight530.80 g/mol
Exact Mass530.37
IUPAC Name6,18-dimethyl-7-tetradecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
SMILESCCCCCCCCCCCCCCc1cc2c3ccc4c(ccc5c4ccc4c5ccn4C)c3ccc2n1C
InChIInChI=1S/C38H46N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-28-27-36-34-20-18-29-30(32(34)22-24-38(36)40(28)3)17-19-33-31(29)21-23-37-35(33)25-26-39(37)2/h17-27H,4-16H2,1-3H3
InChIKeyGMPGQAQAAKVWEF-UHFFFAOYSA-N
XLogP11.37
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.80
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6,18-dimethyl-7-tetradecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,18-dimethyl-7-tetradecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
The IUPAC name of 6,18-dimethyl-7-tetradecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene (CID 58410691) is 6,18-dimethyl-7-tetradecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene.
What is the SMILES notation for 6,18-dimethyl-7-tetradecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
The canonical SMILES for 6,18-dimethyl-7-tetradecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene is CCCCCCCCCCCCCCc1cc2c3ccc4c(ccc5c4ccc4c5ccn4C)c3ccc2n1C.
What is the InChIKey of 6,18-dimethyl-7-tetradecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
The InChIKey is GMPGQAQAAKVWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-28-27-36-34-20-18-29-30(32(34)22-24-38(36)40(28)3)17-19-33-31(29)21-23-37-35(33)25-26-39(37)2/h17-27H,4-16H2,1-3H3.
What are the key properties of 6,18-dimethyl-7-tetradecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
6,18-dimethyl-7-tetradecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene has a molecular weight of 530.80 g/mol, XLogP of 11.37, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,18-dimethyl-7-tetradecyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene is sourced from PubChem (CID 58410691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).