15-hexadecyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene

C38H45NS — CID 135242745

IUPAC15-hexadecyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
SMILESCCCCCCCCCCCCCCCCn1c2ccccc2c2ccc3c(ccc4c5ccccc5sc43)c21
InChIInChI=1S/C38H45NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-28-39-35-22-17-15-20-29(35)31-24-27-34-32(37(31)39)25-26-33-30-21-16-18-23-36(30)40-38(33)34/h15-18,20-27H,2-14,19,28H2,1H3
InChIKeyYTBVSAMJDTVXOA-UHFFFAOYSA-N
MW547.85 g/mol
LogP12.80
Rot. Bonds15

About 15-hexadecyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene

15-hexadecyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene (PubChem CID 135242745) has the molecular formula C38H45NS and a molecular weight of 547.85 g/mol. Its IUPAC name is 15-hexadecyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene.

Molecular Properties

Compound Name15-hexadecyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
PubChem CID135242745
Molecular FormulaC38H45NS
Molecular Weight547.85 g/mol
Exact Mass547.33
IUPAC Name15-hexadecyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
SMILESCCCCCCCCCCCCCCCCn1c2ccccc2c2ccc3c(ccc4c5ccccc5sc43)c21
InChIInChI=1S/C38H45NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-28-39-35-22-17-15-20-29(35)31-24-27-34-32(37(31)39)25-26-33-30-21-16-18-23-36(30)40-38(33)34/h15-18,20-27H,2-14,19,28H2,1H3
InChIKeyYTBVSAMJDTVXOA-UHFFFAOYSA-N
XLogP12.80
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.85
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 15-hexadecyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-hexadecyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene?
The IUPAC name of 15-hexadecyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene (CID 135242745) is 15-hexadecyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene.
What is the SMILES notation for 15-hexadecyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene?
The canonical SMILES for 15-hexadecyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene is CCCCCCCCCCCCCCCCn1c2ccccc2c2ccc3c(ccc4c5ccccc5sc43)c21.
What is the InChIKey of 15-hexadecyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene?
The InChIKey is YTBVSAMJDTVXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-28-39-35-22-17-15-20-29(35)31-24-27-34-32(37(31)39)25-26-33-30-21-16-18-23-36(30)40-38(33)34/h15-18,20-27H,2-14,19,28H2,1H3.
What are the key properties of 15-hexadecyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene?
15-hexadecyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene has a molecular weight of 547.85 g/mol, XLogP of 12.80, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-hexadecyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene is sourced from PubChem (CID 135242745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).