1-N'-(5,5-diethyl-3,6-dimethylheptyl)-1-N'-ethyl-1-N-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]ethane-1,1-diamine;ethane

C27H54N2 — CID 156741346

IUPAC1-N'-(5,5-diethyl-3,6-dimethylheptyl)-1-N'-ethyl-1-N-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]ethane-1,1-diamine;ethane
SMILESC=C/C=C(C)\C=C/CNC(C)N(CC)CCC(C)CC(CC)(CC)C(C)C.CC
InChIInChI=1S/C25H48N2.C2H6/c1-10-15-22(7)16-14-18-26-24(9)27(13-4)19-17-23(8)20-25(11-2,12-3)21(5)6;1-2/h10,14-16,21,23-24,26H,1,11-13,17-20H2,2-9H3;1-2H3/b16-14-,22-15-;
InChIKeyPQSYLNQQSAQHRT-BFEKZPDQSA-N
MW406.74 g/mol
LogP7.84
Rot. Bonds15

About 1-N'-(5,5-diethyl-3,6-dimethylheptyl)-1-N'-ethyl-1-N-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]ethane-1,1-diamine;ethane

1-N'-(5,5-diethyl-3,6-dimethylheptyl)-1-N'-ethyl-1-N-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]ethane-1,1-diamine;ethane (PubChem CID 156741346) has the molecular formula C27H54N2 and a molecular weight of 406.74 g/mol. Its IUPAC name is 1-N'-(5,5-diethyl-3,6-dimethylheptyl)-1-N'-ethyl-1-N-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]ethane-1,1-diamine;ethane.

Molecular Properties

Compound Name1-N'-(5,5-diethyl-3,6-dimethylheptyl)-1-N'-ethyl-1-N-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]ethane-1,1-diamine;ethane
PubChem CID156741346
Molecular FormulaC27H54N2
Molecular Weight406.74 g/mol
Exact Mass406.43
IUPAC Name1-N'-(5,5-diethyl-3,6-dimethylheptyl)-1-N'-ethyl-1-N-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]ethane-1,1-diamine;ethane
SMILESC=C/C=C(C)\C=C/CNC(C)N(CC)CCC(C)CC(CC)(CC)C(C)C.CC
InChIInChI=1S/C25H48N2.C2H6/c1-10-15-22(7)16-14-18-26-24(9)27(13-4)19-17-23(8)20-25(11-2,12-3)21(5)6;1-2/h10,14-16,21,23-24,26H,1,11-13,17-20H2,2-9H3;1-2H3/b16-14-,22-15-;
InChIKeyPQSYLNQQSAQHRT-BFEKZPDQSA-N
XLogP7.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.74
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 91169767
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CID 130371881
(2S)-1-N-[(3E,5Z,9Z)-2-hex-5-en-2-yl-4,8-dimethyldodeca-3,5,9-trienyl]-1-N',1-N',5-N,2-tetramethylpentane-1,1,5-triamine
CID 134270335
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CID 135244010
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CID 137401214
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1-N-hept-6-enyl-1-N'-methyl-1-N'-[(Z)-2-[(Z)-2-[2-[(Z,5E)-4-methyl-5-propylidenenon-6-en-3-yl]cyclopent-3-en-1-yl]ethenyl]oct-2-enyl]ethane-1,1-diamine
CID 170202672

Frequently Asked Questions

What is the IUPAC name of 1-N'-(5,5-diethyl-3,6-dimethylheptyl)-1-N'-ethyl-1-N-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]ethane-1,1-diamine;ethane?
The IUPAC name of 1-N'-(5,5-diethyl-3,6-dimethylheptyl)-1-N'-ethyl-1-N-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]ethane-1,1-diamine;ethane (CID 156741346) is 1-N'-(5,5-diethyl-3,6-dimethylheptyl)-1-N'-ethyl-1-N-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]ethane-1,1-diamine;ethane.
What is the SMILES notation for 1-N'-(5,5-diethyl-3,6-dimethylheptyl)-1-N'-ethyl-1-N-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]ethane-1,1-diamine;ethane?
The canonical SMILES for 1-N'-(5,5-diethyl-3,6-dimethylheptyl)-1-N'-ethyl-1-N-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]ethane-1,1-diamine;ethane is C=C/C=C(C)\C=C/CNC(C)N(CC)CCC(C)CC(CC)(CC)C(C)C.CC.
What is the InChIKey of 1-N'-(5,5-diethyl-3,6-dimethylheptyl)-1-N'-ethyl-1-N-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]ethane-1,1-diamine;ethane?
The InChIKey is PQSYLNQQSAQHRT-BFEKZPDQSA-N. The full InChI is InChI=1S/C25H48N2.C2H6/c1-10-15-22(7)16-14-18-26-24(9)27(13-4)19-17-23(8)20-25(11-2,12-3)21(5)6;1-2/h10,14-16,21,23-24,26H,1,11-13,17-20H2,2-9H3;1-2H3/b16-14-,22-15-;.
What are the key properties of 1-N'-(5,5-diethyl-3,6-dimethylheptyl)-1-N'-ethyl-1-N-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]ethane-1,1-diamine;ethane?
1-N'-(5,5-diethyl-3,6-dimethylheptyl)-1-N'-ethyl-1-N-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]ethane-1,1-diamine;ethane has a molecular weight of 406.74 g/mol, XLogP of 7.84, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(5,5-diethyl-3,6-dimethylheptyl)-1-N'-ethyl-1-N-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]ethane-1,1-diamine;ethane is sourced from PubChem (CID 156741346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).