5-methyl-5-N-[(Z)-5-methylhept-2-enyl]-1-N-(3-methylpentan-3-yl)heptane-1,5-diamine

C22H46N2 — CID 89131268

IUPAC5-methyl-5-N-[(Z)-5-methylhept-2-enyl]-1-N-(3-methylpentan-3-yl)heptane-1,5-diamine
SMILESCCC(C)C/C=C\CNC(C)(CC)CCCCNC(C)(CC)CC
InChIInChI=1S/C22H46N2/c1-8-20(5)16-12-14-18-24-22(7,11-4)17-13-15-19-23-21(6,9-2)10-3/h12,14,20,23-24H,8-11,13,15-19H2,1-7H3/b14-12-
InChIKeySCEDRMULGVRDJQ-OWBHPGMISA-N
MW338.62 g/mol
LogP6.08
Rot. Bonds15

About 5-methyl-5-N-[(Z)-5-methylhept-2-enyl]-1-N-(3-methylpentan-3-yl)heptane-1,5-diamine

5-methyl-5-N-[(Z)-5-methylhept-2-enyl]-1-N-(3-methylpentan-3-yl)heptane-1,5-diamine (PubChem CID 89131268) has the molecular formula C22H46N2 and a molecular weight of 338.62 g/mol. Its IUPAC name is 5-methyl-5-N-[(Z)-5-methylhept-2-enyl]-1-N-(3-methylpentan-3-yl)heptane-1,5-diamine.

Molecular Properties

Compound Name5-methyl-5-N-[(Z)-5-methylhept-2-enyl]-1-N-(3-methylpentan-3-yl)heptane-1,5-diamine
PubChem CID89131268
Molecular FormulaC22H46N2
Molecular Weight338.62 g/mol
Exact Mass338.37
IUPAC Name5-methyl-5-N-[(Z)-5-methylhept-2-enyl]-1-N-(3-methylpentan-3-yl)heptane-1,5-diamine
SMILESCCC(C)C/C=C\CNC(C)(CC)CCCCNC(C)(CC)CC
InChIInChI=1S/C22H46N2/c1-8-20(5)16-12-14-18-24-22(7,11-4)17-13-15-19-23-21(6,9-2)10-3/h12,14,20,23-24H,8-11,13,15-19H2,1-7H3/b14-12-
InChIKeySCEDRMULGVRDJQ-OWBHPGMISA-N
XLogP6.08
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.62
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-N-[(Z)-5-methylhept-2-enyl]-1-N-(3-methylpentan-3-yl)heptane-1,5-diamine?
The IUPAC name of 5-methyl-5-N-[(Z)-5-methylhept-2-enyl]-1-N-(3-methylpentan-3-yl)heptane-1,5-diamine (CID 89131268) is 5-methyl-5-N-[(Z)-5-methylhept-2-enyl]-1-N-(3-methylpentan-3-yl)heptane-1,5-diamine.
What is the SMILES notation for 5-methyl-5-N-[(Z)-5-methylhept-2-enyl]-1-N-(3-methylpentan-3-yl)heptane-1,5-diamine?
The canonical SMILES for 5-methyl-5-N-[(Z)-5-methylhept-2-enyl]-1-N-(3-methylpentan-3-yl)heptane-1,5-diamine is CCC(C)C/C=C\CNC(C)(CC)CCCCNC(C)(CC)CC.
What is the InChIKey of 5-methyl-5-N-[(Z)-5-methylhept-2-enyl]-1-N-(3-methylpentan-3-yl)heptane-1,5-diamine?
The InChIKey is SCEDRMULGVRDJQ-OWBHPGMISA-N. The full InChI is InChI=1S/C22H46N2/c1-8-20(5)16-12-14-18-24-22(7,11-4)17-13-15-19-23-21(6,9-2)10-3/h12,14,20,23-24H,8-11,13,15-19H2,1-7H3/b14-12-.
What are the key properties of 5-methyl-5-N-[(Z)-5-methylhept-2-enyl]-1-N-(3-methylpentan-3-yl)heptane-1,5-diamine?
5-methyl-5-N-[(Z)-5-methylhept-2-enyl]-1-N-(3-methylpentan-3-yl)heptane-1,5-diamine has a molecular weight of 338.62 g/mol, XLogP of 6.08, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-N-[(Z)-5-methylhept-2-enyl]-1-N-(3-methylpentan-3-yl)heptane-1,5-diamine is sourced from PubChem (CID 89131268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).