2-[2-[methyl-[(10Z,13Z,25Z)-23-methylcyclotetratriaconta-10,13,25-trien-1-yl]amino]ethyl]guanidine

C39H74N4 — CID 143992124

IUPAC2-[2-[methyl-[(10Z,13Z,25Z)-23-methylcyclotetratriaconta-10,13,25-trien-1-yl]amino]ethyl]guanidine
SMILESCC1C/C=C\CCCCCCCCC(N(C)CCN=C(N)N)CCCCCCCC/C=C\C/C=C\CCCCCCCC1
InChIInChI=1S/C39H74N4/c1-37-31-27-23-19-15-12-10-8-6-4-3-5-7-9-11-13-17-21-25-29-33-38(43(2)36-35-42-39(40)41)34-30-26-22-18-14-16-20-24-28-32-37/h4-7,24,28,37-38H,3,8-23,25-27,29-36H2,1-2H3,(H4,40,41,42)/b6-4-,7-5-,28-24-
InChIKeyJVKQTAAYINKPRF-XCDZNYJTSA-N
MW599.05 g/mol
LogP11.02
Rot. Bonds4

About 2-[2-[methyl-[(10Z,13Z,25Z)-23-methylcyclotetratriaconta-10,13,25-trien-1-yl]amino]ethyl]guanidine

2-[2-[methyl-[(10Z,13Z,25Z)-23-methylcyclotetratriaconta-10,13,25-trien-1-yl]amino]ethyl]guanidine (PubChem CID 143992124) has the molecular formula C39H74N4 and a molecular weight of 599.05 g/mol. Its IUPAC name is 2-[2-[methyl-[(10Z,13Z,25Z)-23-methylcyclotetratriaconta-10,13,25-trien-1-yl]amino]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[methyl-[(10Z,13Z,25Z)-23-methylcyclotetratriaconta-10,13,25-trien-1-yl]amino]ethyl]guanidine
PubChem CID143992124
Molecular FormulaC39H74N4
Molecular Weight599.05 g/mol
Exact Mass598.59
IUPAC Name2-[2-[methyl-[(10Z,13Z,25Z)-23-methylcyclotetratriaconta-10,13,25-trien-1-yl]amino]ethyl]guanidine
SMILESCC1C/C=C\CCCCCCCCC(N(C)CCN=C(N)N)CCCCCCCC/C=C\C/C=C\CCCCCCCC1
InChIInChI=1S/C39H74N4/c1-37-31-27-23-19-15-12-10-8-6-4-3-5-7-9-11-13-17-21-25-29-33-38(43(2)36-35-42-39(40)41)34-30-26-22-18-14-16-20-24-28-32-37/h4-7,24,28,37-38H,3,8-23,25-27,29-36H2,1-2H3,(H4,40,41,42)/b6-4-,7-5-,28-24-
InChIKeyJVKQTAAYINKPRF-XCDZNYJTSA-N
XLogP11.02
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.05
LogP ≤ 511.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-[(10Z,13Z,25Z)-23-methylcyclotetratriaconta-10,13,25-trien-1-yl]amino]ethyl]guanidine?
The IUPAC name of 2-[2-[methyl-[(10Z,13Z,25Z)-23-methylcyclotetratriaconta-10,13,25-trien-1-yl]amino]ethyl]guanidine (CID 143992124) is 2-[2-[methyl-[(10Z,13Z,25Z)-23-methylcyclotetratriaconta-10,13,25-trien-1-yl]amino]ethyl]guanidine.
What is the SMILES notation for 2-[2-[methyl-[(10Z,13Z,25Z)-23-methylcyclotetratriaconta-10,13,25-trien-1-yl]amino]ethyl]guanidine?
The canonical SMILES for 2-[2-[methyl-[(10Z,13Z,25Z)-23-methylcyclotetratriaconta-10,13,25-trien-1-yl]amino]ethyl]guanidine is CC1C/C=C\CCCCCCCCC(N(C)CCN=C(N)N)CCCCCCCC/C=C\C/C=C\CCCCCCCC1.
What is the InChIKey of 2-[2-[methyl-[(10Z,13Z,25Z)-23-methylcyclotetratriaconta-10,13,25-trien-1-yl]amino]ethyl]guanidine?
The InChIKey is JVKQTAAYINKPRF-XCDZNYJTSA-N. The full InChI is InChI=1S/C39H74N4/c1-37-31-27-23-19-15-12-10-8-6-4-3-5-7-9-11-13-17-21-25-29-33-38(43(2)36-35-42-39(40)41)34-30-26-22-18-14-16-20-24-28-32-37/h4-7,24,28,37-38H,3,8-23,25-27,29-36H2,1-2H3,(H4,40,41,42)/b6-4-,7-5-,28-24-.
What are the key properties of 2-[2-[methyl-[(10Z,13Z,25Z)-23-methylcyclotetratriaconta-10,13,25-trien-1-yl]amino]ethyl]guanidine?
2-[2-[methyl-[(10Z,13Z,25Z)-23-methylcyclotetratriaconta-10,13,25-trien-1-yl]amino]ethyl]guanidine has a molecular weight of 599.05 g/mol, XLogP of 11.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl-[(10Z,13Z,25Z)-23-methylcyclotetratriaconta-10,13,25-trien-1-yl]amino]ethyl]guanidine is sourced from PubChem (CID 143992124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).