N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N,N'-dioctylethane-1,2-diamine

C38H70N2 — CID 154964515

IUPACN'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N,N'-dioctylethane-1,2-diamine
SMILESCCCCCCCCN(C/C=C(\C)CCC=C(C)C)CCN(CCCCCCCC)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C38H70N2/c1-6-8-10-12-14-16-22-39(24-21-33(5)20-18-19-32(3)4)25-26-40(23-17-15-13-11-9-7-2)38-36-28-34-27-35(30-36)31-37(38)29-34/h19,21,34-38H,6-18,20,22-31H2,1-5H3/b33-21+
InChIKeyGMFAASCXCQYGRA-QNKGDIEWSA-N
MW554.99 g/mol
LogP10.83
Rot. Bonds23

About N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N,N'-dioctylethane-1,2-diamine

N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N,N'-dioctylethane-1,2-diamine (PubChem CID 154964515) has the molecular formula C38H70N2 and a molecular weight of 554.99 g/mol. Its IUPAC name is N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N,N'-dioctylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N,N'-dioctylethane-1,2-diamine
PubChem CID154964515
Molecular FormulaC38H70N2
Molecular Weight554.99 g/mol
Exact Mass554.55
IUPAC NameN'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N,N'-dioctylethane-1,2-diamine
SMILESCCCCCCCCN(C/C=C(\C)CCC=C(C)C)CCN(CCCCCCCC)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C38H70N2/c1-6-8-10-12-14-16-22-39(24-21-33(5)20-18-19-32(3)4)25-26-40(23-17-15-13-11-9-7-2)38-36-28-34-27-35(30-36)31-37(38)29-34/h19,21,34-38H,6-18,20,22-31H2,1-5H3/b33-21+
InChIKeyGMFAASCXCQYGRA-QNKGDIEWSA-N
XLogP10.83
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.99
LogP ≤ 510.83
H-Bond Donors ≤ 50
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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Related Compounds

N-[3-(2-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethanesulfonamide
CID 165017817
2,6-dimethyltetradeca-2,6-diene
CID 57189781
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-dodecylamino]acetate
CID 10918868
(2E)-3,7-dimethylocta-2,6-dien-1-ol;1-hexoxyhexane
CID 174942074
1-(3,7-dimethylocta-2,6-dienoxy)hexadecane
CID 72752481
N-decyl-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxyaniline
CID 154621173
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-octylaniline
CID 138518689
(2E)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N,3,7-trimethylocta-2,6-dien-1-amine;ethane
CID 145357021
N-[3-(2-adamantyl)propyl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methylbenzenesulfonamide
CID 165017818
(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
CID 58662859
2-methylhenicos-2-ene;dihydrobromide
CID 175068359
(6E,10E)-2,6,10-trimethylnonacosa-2,6,10-trien-14-one
CID 11442518

Frequently Asked Questions

What is the IUPAC name of N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N,N'-dioctylethane-1,2-diamine?
The IUPAC name of N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N,N'-dioctylethane-1,2-diamine (CID 154964515) is N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N,N'-dioctylethane-1,2-diamine.
What is the SMILES notation for N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N,N'-dioctylethane-1,2-diamine?
The canonical SMILES for N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N,N'-dioctylethane-1,2-diamine is CCCCCCCCN(C/C=C(\C)CCC=C(C)C)CCN(CCCCCCCC)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N,N'-dioctylethane-1,2-diamine?
The InChIKey is GMFAASCXCQYGRA-QNKGDIEWSA-N. The full InChI is InChI=1S/C38H70N2/c1-6-8-10-12-14-16-22-39(24-21-33(5)20-18-19-32(3)4)25-26-40(23-17-15-13-11-9-7-2)38-36-28-34-27-35(30-36)31-37(38)29-34/h19,21,34-38H,6-18,20,22-31H2,1-5H3/b33-21+.
What are the key properties of N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N,N'-dioctylethane-1,2-diamine?
N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N,N'-dioctylethane-1,2-diamine has a molecular weight of 554.99 g/mol, XLogP of 10.83, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N,N'-dioctylethane-1,2-diamine is sourced from PubChem (CID 154964515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).