3,3,7-trimethyl-7-N-(3-methylbut-1-en-2-yl)-1-N-pent-1-en-2-yloctane-1,7-diamine

C21H42N2 — CID 155246570

IUPAC3,3,7-trimethyl-7-N-(3-methylbut-1-en-2-yl)-1-N-pent-1-en-2-yloctane-1,7-diamine
SMILESC=C(CCC)NCCC(C)(C)CCCC(C)(C)NC(=C)C(C)C
InChIInChI=1S/C21H42N2/c1-10-12-18(4)22-16-15-20(6,7)13-11-14-21(8,9)23-19(5)17(2)3/h17,22-23H,4-5,10-16H2,1-3,6-9H3
InChIKeyOKEIKYMBPPKOBZ-UHFFFAOYSA-N
MW322.58 g/mol
LogP6.01
Rot. Bonds13

About 3,3,7-trimethyl-7-N-(3-methylbut-1-en-2-yl)-1-N-pent-1-en-2-yloctane-1,7-diamine

3,3,7-trimethyl-7-N-(3-methylbut-1-en-2-yl)-1-N-pent-1-en-2-yloctane-1,7-diamine (PubChem CID 155246570) has the molecular formula C21H42N2 and a molecular weight of 322.58 g/mol. Its IUPAC name is 3,3,7-trimethyl-7-N-(3-methylbut-1-en-2-yl)-1-N-pent-1-en-2-yloctane-1,7-diamine.

Molecular Properties

Compound Name3,3,7-trimethyl-7-N-(3-methylbut-1-en-2-yl)-1-N-pent-1-en-2-yloctane-1,7-diamine
PubChem CID155246570
Molecular FormulaC21H42N2
Molecular Weight322.58 g/mol
Exact Mass322.33
IUPAC Name3,3,7-trimethyl-7-N-(3-methylbut-1-en-2-yl)-1-N-pent-1-en-2-yloctane-1,7-diamine
SMILESC=C(CCC)NCCC(C)(C)CCCC(C)(C)NC(=C)C(C)C
InChIInChI=1S/C21H42N2/c1-10-12-18(4)22-16-15-20(6,7)13-11-14-21(8,9)23-19(5)17(2)3/h17,22-23H,4-5,10-16H2,1-3,6-9H3
InChIKeyOKEIKYMBPPKOBZ-UHFFFAOYSA-N
XLogP6.01
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.58
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,7-trimethyl-7-N-(3-methylbut-1-en-2-yl)-1-N-pent-1-en-2-yloctane-1,7-diamine?
The IUPAC name of 3,3,7-trimethyl-7-N-(3-methylbut-1-en-2-yl)-1-N-pent-1-en-2-yloctane-1,7-diamine (CID 155246570) is 3,3,7-trimethyl-7-N-(3-methylbut-1-en-2-yl)-1-N-pent-1-en-2-yloctane-1,7-diamine.
What is the SMILES notation for 3,3,7-trimethyl-7-N-(3-methylbut-1-en-2-yl)-1-N-pent-1-en-2-yloctane-1,7-diamine?
The canonical SMILES for 3,3,7-trimethyl-7-N-(3-methylbut-1-en-2-yl)-1-N-pent-1-en-2-yloctane-1,7-diamine is C=C(CCC)NCCC(C)(C)CCCC(C)(C)NC(=C)C(C)C.
What is the InChIKey of 3,3,7-trimethyl-7-N-(3-methylbut-1-en-2-yl)-1-N-pent-1-en-2-yloctane-1,7-diamine?
The InChIKey is OKEIKYMBPPKOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2/c1-10-12-18(4)22-16-15-20(6,7)13-11-14-21(8,9)23-19(5)17(2)3/h17,22-23H,4-5,10-16H2,1-3,6-9H3.
What are the key properties of 3,3,7-trimethyl-7-N-(3-methylbut-1-en-2-yl)-1-N-pent-1-en-2-yloctane-1,7-diamine?
3,3,7-trimethyl-7-N-(3-methylbut-1-en-2-yl)-1-N-pent-1-en-2-yloctane-1,7-diamine has a molecular weight of 322.58 g/mol, XLogP of 6.01, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7-trimethyl-7-N-(3-methylbut-1-en-2-yl)-1-N-pent-1-en-2-yloctane-1,7-diamine is sourced from PubChem (CID 155246570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).