(N,N-dibutyl-N'-propylcarbamimidoyl)-tripropylazanium

C21H46N3+ — CID 163212730

IUPAC(N,N-dibutyl-N'-propylcarbamimidoyl)-tripropylazanium
SMILESCCCCN(CCCC)/C(=N\CCC)[N+](CCC)(CCC)CCC
InChIInChI=1S/C21H46N3/c1-7-13-16-23(17-14-8-2)21(22-15-9-3)24(18-10-4,19-11-5)20-12-6/h7-20H2,1-6H3/q+1/b22-21+
InChIKeyPVVZPKPOGCJCNQ-QURGRASLSA-N
MW340.62 g/mol
LogP5.70
Rot. Bonds14

About (N,N-dibutyl-N'-propylcarbamimidoyl)-tripropylazanium

(N,N-dibutyl-N'-propylcarbamimidoyl)-tripropylazanium (PubChem CID 163212730) has the molecular formula C21H46N3+ and a molecular weight of 340.62 g/mol. Its IUPAC name is (N,N-dibutyl-N'-propylcarbamimidoyl)-tripropylazanium.

Molecular Properties

Compound Name(N,N-dibutyl-N'-propylcarbamimidoyl)-tripropylazanium
PubChem CID163212730
Molecular FormulaC21H46N3+
Molecular Weight340.62 g/mol
Exact Mass340.37
IUPAC Name(N,N-dibutyl-N'-propylcarbamimidoyl)-tripropylazanium
SMILESCCCCN(CCCC)/C(=N\CCC)[N+](CCC)(CCC)CCC
InChIInChI=1S/C21H46N3/c1-7-13-16-23(17-14-8-2)21(22-15-9-3)24(18-10-4,19-11-5)20-12-6/h7-20H2,1-6H3/q+1/b22-21+
InChIKeyPVVZPKPOGCJCNQ-QURGRASLSA-N
XLogP5.70
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.62
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

triethyl-(N'-ethyl-N,N-dipentylcarbamimidoyl)azanium chloride
CID 163212740
1-butyl-1-ethyl-2-propylguanidine
CID 62360301
tributyl-(N'-butyl-N,N-dimethylcarbamimidoyl)azanium
CID 163212745
3-amino-1-butyl-1-ethyl-2-propylguanidine
CID 104883414
triethyl-(N'-ethyl-N,N-dipropylcarbamimidoyl)azanium chloride
CID 163212742
N,N,N'-tributylpentanimidamide
CID 87295509
N,N-dibutyl-N'-ethylcarbamimidoyl chloride
CID 121218469
N,N-dibutyl-N'-methylethanimidamide
CID 13042442
N,N-dibutylbutanimidamide
CID 63175446
N,N-dibutylpropanethioamide
CID 45118577
Bis(dibutyldithiocarbamato-S,S')copper
CID 156614044
bis(N,N-dibutylcarbamodithioate);nickel(2+)
CID 4523766

Frequently Asked Questions

What is the IUPAC name of (N,N-dibutyl-N'-propylcarbamimidoyl)-tripropylazanium?
The IUPAC name of (N,N-dibutyl-N'-propylcarbamimidoyl)-tripropylazanium (CID 163212730) is (N,N-dibutyl-N'-propylcarbamimidoyl)-tripropylazanium.
What is the SMILES notation for (N,N-dibutyl-N'-propylcarbamimidoyl)-tripropylazanium?
The canonical SMILES for (N,N-dibutyl-N'-propylcarbamimidoyl)-tripropylazanium is CCCCN(CCCC)/C(=N\CCC)[N+](CCC)(CCC)CCC.
What is the InChIKey of (N,N-dibutyl-N'-propylcarbamimidoyl)-tripropylazanium?
The InChIKey is PVVZPKPOGCJCNQ-QURGRASLSA-N. The full InChI is InChI=1S/C21H46N3/c1-7-13-16-23(17-14-8-2)21(22-15-9-3)24(18-10-4,19-11-5)20-12-6/h7-20H2,1-6H3/q+1/b22-21+.
What are the key properties of (N,N-dibutyl-N'-propylcarbamimidoyl)-tripropylazanium?
(N,N-dibutyl-N'-propylcarbamimidoyl)-tripropylazanium has a molecular weight of 340.62 g/mol, XLogP of 5.70, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (N,N-dibutyl-N'-propylcarbamimidoyl)-tripropylazanium is sourced from PubChem (CID 163212730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).