N-methylidene-N'-(22-thia-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.024,29]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,23(32),24,26,28,30-pentadecaen-13-ylmethyl)benzenecarboximidamide

C39H25N3S — CID 145442586

IUPACN-methylidene-N'-(22-thia-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.024,29]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,23(32),24,26,28,30-pentadecaen-13-ylmethyl)benzenecarboximidamide
SMILESC=N/C(=N\Cn1c2ccc3ccccc3c2c2c3c4ccc5ccccc5c4sc3c3ccccc3c21)c1ccccc1
InChIInChI=1S/C39H25N3S/c1-40-39(26-13-3-2-4-14-26)41-23-42-32-22-20-24-11-5-7-15-27(24)33(32)35-34-31-21-19-25-12-6-8-16-28(25)37(31)43-38(34)30-18-10-9-17-29(30)36(35)42/h2-22H,1,23H2/b41-39-
InChIKeyNLRKAFUBURBMSG-YTCTUYNNSA-N
MW567.72 g/mol
LogP10.73
Rot. Bonds3

About N-methylidene-N'-(22-thia-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.024,29]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,23(32),24,26,28,30-pentadecaen-13-ylmethyl)benzenecarboximidamide

N-methylidene-N'-(22-thia-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.024,29]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,23(32),24,26,28,30-pentadecaen-13-ylmethyl)benzenecarboximidamide (PubChem CID 145442586) has the molecular formula C39H25N3S and a molecular weight of 567.72 g/mol. Its IUPAC name is N-methylidene-N'-(22-thia-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.024,29]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,23(32),24,26,28,30-pentadecaen-13-ylmethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN-methylidene-N'-(22-thia-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.024,29]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,23(32),24,26,28,30-pentadecaen-13-ylmethyl)benzenecarboximidamide
PubChem CID145442586
Molecular FormulaC39H25N3S
Molecular Weight567.72 g/mol
Exact Mass567.18
IUPAC NameN-methylidene-N'-(22-thia-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.024,29]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,23(32),24,26,28,30-pentadecaen-13-ylmethyl)benzenecarboximidamide
SMILESC=N/C(=N\Cn1c2ccc3ccccc3c2c2c3c4ccc5ccccc5c4sc3c3ccccc3c21)c1ccccc1
InChIInChI=1S/C39H25N3S/c1-40-39(26-13-3-2-4-14-26)41-23-42-32-22-20-24-11-5-7-15-27(24)33(32)35-34-31-21-19-25-12-6-8-16-28(25)37(31)43-38(34)30-18-10-9-17-29(30)36(35)42/h2-22H,1,23H2/b41-39-
InChIKeyNLRKAFUBURBMSG-YTCTUYNNSA-N
XLogP10.73
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.72
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methylidene-N'-(22-thia-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.024,29]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,23(32),24,26,28,30-pentadecaen-13-ylmethyl)benzenecarboximidamide?
The IUPAC name of N-methylidene-N'-(22-thia-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.024,29]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,23(32),24,26,28,30-pentadecaen-13-ylmethyl)benzenecarboximidamide (CID 145442586) is N-methylidene-N'-(22-thia-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.024,29]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,23(32),24,26,28,30-pentadecaen-13-ylmethyl)benzenecarboximidamide.
What is the SMILES notation for N-methylidene-N'-(22-thia-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.024,29]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,23(32),24,26,28,30-pentadecaen-13-ylmethyl)benzenecarboximidamide?
The canonical SMILES for N-methylidene-N'-(22-thia-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.024,29]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,23(32),24,26,28,30-pentadecaen-13-ylmethyl)benzenecarboximidamide is C=N/C(=N\Cn1c2ccc3ccccc3c2c2c3c4ccc5ccccc5c4sc3c3ccccc3c21)c1ccccc1.
What is the InChIKey of N-methylidene-N'-(22-thia-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.024,29]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,23(32),24,26,28,30-pentadecaen-13-ylmethyl)benzenecarboximidamide?
The InChIKey is NLRKAFUBURBMSG-YTCTUYNNSA-N. The full InChI is InChI=1S/C39H25N3S/c1-40-39(26-13-3-2-4-14-26)41-23-42-32-22-20-24-11-5-7-15-27(24)33(32)35-34-31-21-19-25-12-6-8-16-28(25)37(31)43-38(34)30-18-10-9-17-29(30)36(35)42/h2-22H,1,23H2/b41-39-.
What are the key properties of N-methylidene-N'-(22-thia-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.024,29]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,23(32),24,26,28,30-pentadecaen-13-ylmethyl)benzenecarboximidamide?
N-methylidene-N'-(22-thia-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.024,29]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,23(32),24,26,28,30-pentadecaen-13-ylmethyl)benzenecarboximidamide has a molecular weight of 567.72 g/mol, XLogP of 10.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylidene-N'-(22-thia-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.024,29]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,23(32),24,26,28,30-pentadecaen-13-ylmethyl)benzenecarboximidamide is sourced from PubChem (CID 145442586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).