1-N-[6-methyl-5-[1-[4-[(21-methyldocosa-1,21-dien-2-ylamino)methyl]cyclohexyl]ethenylamino]hepta-1,6-dien-2-yl]-8-N-(8-methylnon-8-enyl)non-8-ene-1,8-diamine

C59H108N4 — CID 137429274

IUPAC1-N-[6-methyl-5-[1-[4-[(21-methyldocosa-1,21-dien-2-ylamino)methyl]cyclohexyl]ethenylamino]hepta-1,6-dien-2-yl]-8-N-(8-methylnon-8-enyl)non-8-ene-1,8-diamine
SMILESC=C(C)CCCCCCCCCCCCCCCCCCC(=C)NCC1CCC(C(=C)NC(CCC(=C)NCCCCCCCC(=C)NCCCCCCCC(=C)C)C(=C)C)CC1
InChIInChI=1S/C59H108N4/c1-50(2)37-31-25-21-19-17-15-13-11-12-14-16-18-20-22-27-34-40-54(8)62-49-57-42-44-58(45-43-57)56(10)63-59(52(5)6)46-41-55(9)61-48-36-30-24-28-33-39-53(7)60-47-35-29-23-26-32-38-51(3)4/h57-63H,1,3,5,7-49H2,2,4,6H3
InChIKeyAJGGCBDDYQGZNW-UHFFFAOYSA-N
MW873.54 g/mol
LogP17.79
Rot. Bonds47

About 1-N-[6-methyl-5-[1-[4-[(21-methyldocosa-1,21-dien-2-ylamino)methyl]cyclohexyl]ethenylamino]hepta-1,6-dien-2-yl]-8-N-(8-methylnon-8-enyl)non-8-ene-1,8-diamine

1-N-[6-methyl-5-[1-[4-[(21-methyldocosa-1,21-dien-2-ylamino)methyl]cyclohexyl]ethenylamino]hepta-1,6-dien-2-yl]-8-N-(8-methylnon-8-enyl)non-8-ene-1,8-diamine (PubChem CID 137429274) has the molecular formula C59H108N4 and a molecular weight of 873.54 g/mol. Its IUPAC name is 1-N-[6-methyl-5-[1-[4-[(21-methyldocosa-1,21-dien-2-ylamino)methyl]cyclohexyl]ethenylamino]hepta-1,6-dien-2-yl]-8-N-(8-methylnon-8-enyl)non-8-ene-1,8-diamine.

Molecular Properties

Compound Name1-N-[6-methyl-5-[1-[4-[(21-methyldocosa-1,21-dien-2-ylamino)methyl]cyclohexyl]ethenylamino]hepta-1,6-dien-2-yl]-8-N-(8-methylnon-8-enyl)non-8-ene-1,8-diamine
PubChem CID137429274
Molecular FormulaC59H108N4
Molecular Weight873.54 g/mol
Exact Mass872.86
IUPAC Name1-N-[6-methyl-5-[1-[4-[(21-methyldocosa-1,21-dien-2-ylamino)methyl]cyclohexyl]ethenylamino]hepta-1,6-dien-2-yl]-8-N-(8-methylnon-8-enyl)non-8-ene-1,8-diamine
SMILESC=C(C)CCCCCCCCCCCCCCCCCCC(=C)NCC1CCC(C(=C)NC(CCC(=C)NCCCCCCCC(=C)NCCCCCCCC(=C)C)C(=C)C)CC1
InChIInChI=1S/C59H108N4/c1-50(2)37-31-25-21-19-17-15-13-11-12-14-16-18-20-22-27-34-40-54(8)62-49-57-42-44-58(45-43-57)56(10)63-59(52(5)6)46-41-55(9)61-48-36-30-24-28-33-39-53(7)60-47-35-29-23-26-32-38-51(3)4/h57-63H,1,3,5,7-49H2,2,4,6H3
InChIKeyAJGGCBDDYQGZNW-UHFFFAOYSA-N
XLogP17.79
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds47
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.54
LogP ≤ 517.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N-[6-methyl-5-[1-[4-[(21-methyldocosa-1,21-dien-2-ylamino)methyl]cyclohexyl]ethenylamino]hepta-1,6-dien-2-yl]-8-N-(8-methylnon-8-enyl)non-8-ene-1,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[6-methyl-5-[1-[4-[(21-methyldocosa-1,21-dien-2-ylamino)methyl]cyclohexyl]ethenylamino]hepta-1,6-dien-2-yl]-8-N-(8-methylnon-8-enyl)non-8-ene-1,8-diamine?
The IUPAC name of 1-N-[6-methyl-5-[1-[4-[(21-methyldocosa-1,21-dien-2-ylamino)methyl]cyclohexyl]ethenylamino]hepta-1,6-dien-2-yl]-8-N-(8-methylnon-8-enyl)non-8-ene-1,8-diamine (CID 137429274) is 1-N-[6-methyl-5-[1-[4-[(21-methyldocosa-1,21-dien-2-ylamino)methyl]cyclohexyl]ethenylamino]hepta-1,6-dien-2-yl]-8-N-(8-methylnon-8-enyl)non-8-ene-1,8-diamine.
What is the SMILES notation for 1-N-[6-methyl-5-[1-[4-[(21-methyldocosa-1,21-dien-2-ylamino)methyl]cyclohexyl]ethenylamino]hepta-1,6-dien-2-yl]-8-N-(8-methylnon-8-enyl)non-8-ene-1,8-diamine?
The canonical SMILES for 1-N-[6-methyl-5-[1-[4-[(21-methyldocosa-1,21-dien-2-ylamino)methyl]cyclohexyl]ethenylamino]hepta-1,6-dien-2-yl]-8-N-(8-methylnon-8-enyl)non-8-ene-1,8-diamine is C=C(C)CCCCCCCCCCCCCCCCCCC(=C)NCC1CCC(C(=C)NC(CCC(=C)NCCCCCCCC(=C)NCCCCCCCC(=C)C)C(=C)C)CC1.
What is the InChIKey of 1-N-[6-methyl-5-[1-[4-[(21-methyldocosa-1,21-dien-2-ylamino)methyl]cyclohexyl]ethenylamino]hepta-1,6-dien-2-yl]-8-N-(8-methylnon-8-enyl)non-8-ene-1,8-diamine?
The InChIKey is AJGGCBDDYQGZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H108N4/c1-50(2)37-31-25-21-19-17-15-13-11-12-14-16-18-20-22-27-34-40-54(8)62-49-57-42-44-58(45-43-57)56(10)63-59(52(5)6)46-41-55(9)61-48-36-30-24-28-33-39-53(7)60-47-35-29-23-26-32-38-51(3)4/h57-63H,1,3,5,7-49H2,2,4,6H3.
What are the key properties of 1-N-[6-methyl-5-[1-[4-[(21-methyldocosa-1,21-dien-2-ylamino)methyl]cyclohexyl]ethenylamino]hepta-1,6-dien-2-yl]-8-N-(8-methylnon-8-enyl)non-8-ene-1,8-diamine?
1-N-[6-methyl-5-[1-[4-[(21-methyldocosa-1,21-dien-2-ylamino)methyl]cyclohexyl]ethenylamino]hepta-1,6-dien-2-yl]-8-N-(8-methylnon-8-enyl)non-8-ene-1,8-diamine has a molecular weight of 873.54 g/mol, XLogP of 17.79, 47 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[6-methyl-5-[1-[4-[(21-methyldocosa-1,21-dien-2-ylamino)methyl]cyclohexyl]ethenylamino]hepta-1,6-dien-2-yl]-8-N-(8-methylnon-8-enyl)non-8-ene-1,8-diamine is sourced from PubChem (CID 137429274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).