N-(2,2-dimethylbutyl)-N,N'-diethyl-N'-[5-[(3E)-hexa-1,3,5-trien-3-yl]cyclooctyl]ethane-1,2-diamine;ethane

C30H60N2 — CID 145196079

IUPACN-(2,2-dimethylbutyl)-N,N'-diethyl-N'-[5-[(3E)-hexa-1,3,5-trien-3-yl]cyclooctyl]ethane-1,2-diamine;ethane
SMILESC=C/C=C(\C=C)C1CCCC(N(CC)CCN(CC)CC(C)(C)CC)CCC1.CC.CC
InChIInChI=1S/C26H48N2.2C2H6/c1-8-15-23(9-2)24-16-13-18-25(19-14-17-24)28(12-5)21-20-27(11-4)22-26(6,7)10-3;2*1-2/h8-9,15,24-25H,1-2,10-14,16-22H2,3-7H3;2*1-2H3/b23-15+;;
InChIKeyHQQZFYSKDDVPHC-RKIARVFCSA-N
MW448.82 g/mol
LogP8.76
Rot. Bonds12

About N-(2,2-dimethylbutyl)-N,N'-diethyl-N'-[5-[(3E)-hexa-1,3,5-trien-3-yl]cyclooctyl]ethane-1,2-diamine;ethane

N-(2,2-dimethylbutyl)-N,N'-diethyl-N'-[5-[(3E)-hexa-1,3,5-trien-3-yl]cyclooctyl]ethane-1,2-diamine;ethane (PubChem CID 145196079) has the molecular formula C30H60N2 and a molecular weight of 448.82 g/mol. Its IUPAC name is N-(2,2-dimethylbutyl)-N,N'-diethyl-N'-[5-[(3E)-hexa-1,3,5-trien-3-yl]cyclooctyl]ethane-1,2-diamine;ethane.

Molecular Properties

Compound NameN-(2,2-dimethylbutyl)-N,N'-diethyl-N'-[5-[(3E)-hexa-1,3,5-trien-3-yl]cyclooctyl]ethane-1,2-diamine;ethane
PubChem CID145196079
Molecular FormulaC30H60N2
Molecular Weight448.82 g/mol
Exact Mass448.48
IUPAC NameN-(2,2-dimethylbutyl)-N,N'-diethyl-N'-[5-[(3E)-hexa-1,3,5-trien-3-yl]cyclooctyl]ethane-1,2-diamine;ethane
SMILESC=C/C=C(\C=C)C1CCCC(N(CC)CCN(CC)CC(C)(C)CC)CCC1.CC.CC
InChIInChI=1S/C26H48N2.2C2H6/c1-8-15-23(9-2)24-16-13-18-25(19-14-17-24)28(12-5)21-20-27(11-4)22-26(6,7)10-3;2*1-2/h8-9,15,24-25H,1-2,10-14,16-22H2,3-7H3;2*1-2H3/b23-15+;;
InChIKeyHQQZFYSKDDVPHC-RKIARVFCSA-N
XLogP8.76
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.82
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 143036773
2-N-[2-[(4Z)-8-fluoro-3-methyl-2-(2-methylpropyl)cyclonona-2,4,8-trien-1-yl]ethyl]-1-N,1-N,2-N-trimethylbutane-1,2-diamine
CID 174279346
6-(2,4-Ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium
CID 18341883
heptyl-dimethyl-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]azanium iodide
CID 68132063
Heptyl-dimethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]azanium iodide
CID 68132065
2-[(6,6-dimethyl-4-propylheptan-3-yl)-ethylamino]ethyl-[(E,5Z)-5-ethylidene-2,3-dimethylundec-9-enyl]-dimethylazanium
CID 91034990
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CID 123451499
N,N,4-trimethyl-10-propyltetradeca-10,12-dien-6-amine
CID 123746640
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CID 123878333
3-(cyclododecylmethyl)-8-(cyclotetradecaheptaenyl)-2-N-pentylcyclooctane-1,2-diamine
CID 129047746
(2Z,4E)-N-(5-cyclooctylpentyl)-N-methyl-5-[(Z)-prop-1-enyl]undeca-2,4-dien-4-amine
CID 130427110
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CID 130441282

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylbutyl)-N,N'-diethyl-N'-[5-[(3E)-hexa-1,3,5-trien-3-yl]cyclooctyl]ethane-1,2-diamine;ethane?
The IUPAC name of N-(2,2-dimethylbutyl)-N,N'-diethyl-N'-[5-[(3E)-hexa-1,3,5-trien-3-yl]cyclooctyl]ethane-1,2-diamine;ethane (CID 145196079) is N-(2,2-dimethylbutyl)-N,N'-diethyl-N'-[5-[(3E)-hexa-1,3,5-trien-3-yl]cyclooctyl]ethane-1,2-diamine;ethane.
What is the SMILES notation for N-(2,2-dimethylbutyl)-N,N'-diethyl-N'-[5-[(3E)-hexa-1,3,5-trien-3-yl]cyclooctyl]ethane-1,2-diamine;ethane?
The canonical SMILES for N-(2,2-dimethylbutyl)-N,N'-diethyl-N'-[5-[(3E)-hexa-1,3,5-trien-3-yl]cyclooctyl]ethane-1,2-diamine;ethane is C=C/C=C(\C=C)C1CCCC(N(CC)CCN(CC)CC(C)(C)CC)CCC1.CC.CC.
What is the InChIKey of N-(2,2-dimethylbutyl)-N,N'-diethyl-N'-[5-[(3E)-hexa-1,3,5-trien-3-yl]cyclooctyl]ethane-1,2-diamine;ethane?
The InChIKey is HQQZFYSKDDVPHC-RKIARVFCSA-N. The full InChI is InChI=1S/C26H48N2.2C2H6/c1-8-15-23(9-2)24-16-13-18-25(19-14-17-24)28(12-5)21-20-27(11-4)22-26(6,7)10-3;2*1-2/h8-9,15,24-25H,1-2,10-14,16-22H2,3-7H3;2*1-2H3/b23-15+;;.
What are the key properties of N-(2,2-dimethylbutyl)-N,N'-diethyl-N'-[5-[(3E)-hexa-1,3,5-trien-3-yl]cyclooctyl]ethane-1,2-diamine;ethane?
N-(2,2-dimethylbutyl)-N,N'-diethyl-N'-[5-[(3E)-hexa-1,3,5-trien-3-yl]cyclooctyl]ethane-1,2-diamine;ethane has a molecular weight of 448.82 g/mol, XLogP of 8.76, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylbutyl)-N,N'-diethyl-N'-[5-[(3E)-hexa-1,3,5-trien-3-yl]cyclooctyl]ethane-1,2-diamine;ethane is sourced from PubChem (CID 145196079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).