1-N'-[3-[(Z,3R)-3-ethylhept-1-enyl]-2,5-dimethyldodecyl]ethane-1,1-diamine

C25H52N2 — CID 130216944

IUPAC1-N'-[3-[(Z,3R)-3-ethylhept-1-enyl]-2,5-dimethyldodecyl]ethane-1,1-diamine
SMILESCCCCCCCC(C)CC(/C=C\[C@H](CC)CCCC)C(C)CNC(C)N
InChIInChI=1S/C25H52N2/c1-7-10-12-13-14-15-21(4)19-25(22(5)20-27-23(6)26)18-17-24(9-3)16-11-8-2/h17-18,21-25,27H,7-16,19-20,26H2,1-6H3/b18-17-/t21?,22?,23?,24-,25?/m1/s1
InChIKeyITVURAIYJNMFOM-RKMQDURJSA-N
MW380.71 g/mol
LogP7.29
Rot. Bonds18

About 1-N'-[3-[(Z,3R)-3-ethylhept-1-enyl]-2,5-dimethyldodecyl]ethane-1,1-diamine

1-N'-[3-[(Z,3R)-3-ethylhept-1-enyl]-2,5-dimethyldodecyl]ethane-1,1-diamine (PubChem CID 130216944) has the molecular formula C25H52N2 and a molecular weight of 380.71 g/mol. Its IUPAC name is 1-N'-[3-[(Z,3R)-3-ethylhept-1-enyl]-2,5-dimethyldodecyl]ethane-1,1-diamine.

Molecular Properties

Compound Name1-N'-[3-[(Z,3R)-3-ethylhept-1-enyl]-2,5-dimethyldodecyl]ethane-1,1-diamine
PubChem CID130216944
Molecular FormulaC25H52N2
Molecular Weight380.71 g/mol
Exact Mass380.41
IUPAC Name1-N'-[3-[(Z,3R)-3-ethylhept-1-enyl]-2,5-dimethyldodecyl]ethane-1,1-diamine
SMILESCCCCCCCC(C)CC(/C=C\[C@H](CC)CCCC)C(C)CNC(C)N
InChIInChI=1S/C25H52N2/c1-7-10-12-13-14-15-21(4)19-25(22(5)20-27-23(6)26)18-17-24(9-3)16-11-8-2/h17-18,21-25,27H,7-16,19-20,26H2,1-6H3/b18-17-/t21?,22?,23?,24-,25?/m1/s1
InChIKeyITVURAIYJNMFOM-RKMQDURJSA-N
XLogP7.29
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.71
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-[(Z,3R)-3-ethylhept-1-enyl]-2,5-dimethyldodecyl]ethane-1,1-diamine?
The IUPAC name of 1-N'-[3-[(Z,3R)-3-ethylhept-1-enyl]-2,5-dimethyldodecyl]ethane-1,1-diamine (CID 130216944) is 1-N'-[3-[(Z,3R)-3-ethylhept-1-enyl]-2,5-dimethyldodecyl]ethane-1,1-diamine.
What is the SMILES notation for 1-N'-[3-[(Z,3R)-3-ethylhept-1-enyl]-2,5-dimethyldodecyl]ethane-1,1-diamine?
The canonical SMILES for 1-N'-[3-[(Z,3R)-3-ethylhept-1-enyl]-2,5-dimethyldodecyl]ethane-1,1-diamine is CCCCCCCC(C)CC(/C=C\[C@H](CC)CCCC)C(C)CNC(C)N.
What is the InChIKey of 1-N'-[3-[(Z,3R)-3-ethylhept-1-enyl]-2,5-dimethyldodecyl]ethane-1,1-diamine?
The InChIKey is ITVURAIYJNMFOM-RKMQDURJSA-N. The full InChI is InChI=1S/C25H52N2/c1-7-10-12-13-14-15-21(4)19-25(22(5)20-27-23(6)26)18-17-24(9-3)16-11-8-2/h17-18,21-25,27H,7-16,19-20,26H2,1-6H3/b18-17-/t21?,22?,23?,24-,25?/m1/s1.
What are the key properties of 1-N'-[3-[(Z,3R)-3-ethylhept-1-enyl]-2,5-dimethyldodecyl]ethane-1,1-diamine?
1-N'-[3-[(Z,3R)-3-ethylhept-1-enyl]-2,5-dimethyldodecyl]ethane-1,1-diamine has a molecular weight of 380.71 g/mol, XLogP of 7.29, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[3-[(Z,3R)-3-ethylhept-1-enyl]-2,5-dimethyldodecyl]ethane-1,1-diamine is sourced from PubChem (CID 130216944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).