N-(4,4-dimethylpent-1-en-2-yl)-N'-[3-(1H-imidazol-3-ium-3-yl)prop-1-en-2-yl]octane-1,8-diamine

C21H39N4+ — CID 176676731

IUPACN-(4,4-dimethylpent-1-en-2-yl)-N'-[3-(1H-imidazol-3-ium-3-yl)prop-1-en-2-yl]octane-1,8-diamine
SMILESC=C(C[n+]1cc[nH]c1)NCCCCCCCCNC(=C)CC(C)(C)C
InChIInChI=1S/C21H38N4/c1-19(16-21(3,4)5)23-12-10-8-6-7-9-11-13-24-20(2)17-25-15-14-22-18-25/h14-15,18,23-24H,1-2,6-13,16-17H2,3-5H3/p+1
InChIKeyQZASSVZMASDSAM-UHFFFAOYSA-O
MW347.57 g/mol
LogP4.29
Rot. Bonds14

About N-(4,4-dimethylpent-1-en-2-yl)-N'-[3-(1H-imidazol-3-ium-3-yl)prop-1-en-2-yl]octane-1,8-diamine

N-(4,4-dimethylpent-1-en-2-yl)-N'-[3-(1H-imidazol-3-ium-3-yl)prop-1-en-2-yl]octane-1,8-diamine (PubChem CID 176676731) has the molecular formula C21H39N4+ and a molecular weight of 347.57 g/mol. Its IUPAC name is N-(4,4-dimethylpent-1-en-2-yl)-N'-[3-(1H-imidazol-3-ium-3-yl)prop-1-en-2-yl]octane-1,8-diamine.

Molecular Properties

Compound NameN-(4,4-dimethylpent-1-en-2-yl)-N'-[3-(1H-imidazol-3-ium-3-yl)prop-1-en-2-yl]octane-1,8-diamine
PubChem CID176676731
Molecular FormulaC21H39N4+
Molecular Weight347.57 g/mol
Exact Mass347.32
IUPAC NameN-(4,4-dimethylpent-1-en-2-yl)-N'-[3-(1H-imidazol-3-ium-3-yl)prop-1-en-2-yl]octane-1,8-diamine
SMILESC=C(C[n+]1cc[nH]c1)NCCCCCCCCNC(=C)CC(C)(C)C
InChIInChI=1S/C21H38N4/c1-19(16-21(3,4)5)23-12-10-8-6-7-9-11-13-24-20(2)17-25-15-14-22-18-25/h14-15,18,23-24H,1-2,6-13,16-17H2,3-5H3/p+1
InChIKeyQZASSVZMASDSAM-UHFFFAOYSA-O
XLogP4.29
TPSA43.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.57
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylpent-1-en-2-yl)-N'-[3-(1H-imidazol-3-ium-3-yl)prop-1-en-2-yl]octane-1,8-diamine?
The IUPAC name of N-(4,4-dimethylpent-1-en-2-yl)-N'-[3-(1H-imidazol-3-ium-3-yl)prop-1-en-2-yl]octane-1,8-diamine (CID 176676731) is N-(4,4-dimethylpent-1-en-2-yl)-N'-[3-(1H-imidazol-3-ium-3-yl)prop-1-en-2-yl]octane-1,8-diamine.
What is the SMILES notation for N-(4,4-dimethylpent-1-en-2-yl)-N'-[3-(1H-imidazol-3-ium-3-yl)prop-1-en-2-yl]octane-1,8-diamine?
The canonical SMILES for N-(4,4-dimethylpent-1-en-2-yl)-N'-[3-(1H-imidazol-3-ium-3-yl)prop-1-en-2-yl]octane-1,8-diamine is C=C(C[n+]1cc[nH]c1)NCCCCCCCCNC(=C)CC(C)(C)C.
What is the InChIKey of N-(4,4-dimethylpent-1-en-2-yl)-N'-[3-(1H-imidazol-3-ium-3-yl)prop-1-en-2-yl]octane-1,8-diamine?
The InChIKey is QZASSVZMASDSAM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H38N4/c1-19(16-21(3,4)5)23-12-10-8-6-7-9-11-13-24-20(2)17-25-15-14-22-18-25/h14-15,18,23-24H,1-2,6-13,16-17H2,3-5H3/p+1.
What are the key properties of N-(4,4-dimethylpent-1-en-2-yl)-N'-[3-(1H-imidazol-3-ium-3-yl)prop-1-en-2-yl]octane-1,8-diamine?
N-(4,4-dimethylpent-1-en-2-yl)-N'-[3-(1H-imidazol-3-ium-3-yl)prop-1-en-2-yl]octane-1,8-diamine has a molecular weight of 347.57 g/mol, XLogP of 4.29, 14 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethylpent-1-en-2-yl)-N'-[3-(1H-imidazol-3-ium-3-yl)prop-1-en-2-yl]octane-1,8-diamine is sourced from PubChem (CID 176676731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).