(1Z)-1-N'-butyl-1-N'-hept-2-ynyl-4-methyl-1-N,1-N-dipropylpenta-1,3-diene-1,1-diamine

C23H42N2 — CID 134923713

IUPAC(1Z)-1-N'-butyl-1-N'-hept-2-ynyl-4-methyl-1-N,1-N-dipropylpenta-1,3-diene-1,1-diamine
SMILESCCCCC#CCN(CCCC)/C(=C\C=C(C)C)N(CCC)CCC
InChIInChI=1S/C23H42N2/c1-7-11-13-14-15-21-25(20-12-8-2)23(17-16-22(5)6)24(18-9-3)19-10-4/h16-17H,7-13,18-21H2,1-6H3/b23-17-
InChIKeyQMBNUVXQLBSLSB-QJOMJCCJSA-N
MW346.60 g/mol
LogP6.21
Rot. Bonds13

About (1Z)-1-N'-butyl-1-N'-hept-2-ynyl-4-methyl-1-N,1-N-dipropylpenta-1,3-diene-1,1-diamine

(1Z)-1-N'-butyl-1-N'-hept-2-ynyl-4-methyl-1-N,1-N-dipropylpenta-1,3-diene-1,1-diamine (PubChem CID 134923713) has the molecular formula C23H42N2 and a molecular weight of 346.60 g/mol. Its IUPAC name is (1Z)-1-N'-butyl-1-N'-hept-2-ynyl-4-methyl-1-N,1-N-dipropylpenta-1,3-diene-1,1-diamine.

Molecular Properties

Compound Name(1Z)-1-N'-butyl-1-N'-hept-2-ynyl-4-methyl-1-N,1-N-dipropylpenta-1,3-diene-1,1-diamine
PubChem CID134923713
Molecular FormulaC23H42N2
Molecular Weight346.60 g/mol
Exact Mass346.33
IUPAC Name(1Z)-1-N'-butyl-1-N'-hept-2-ynyl-4-methyl-1-N,1-N-dipropylpenta-1,3-diene-1,1-diamine
SMILESCCCCC#CCN(CCCC)/C(=C\C=C(C)C)N(CCC)CCC
InChIInChI=1S/C23H42N2/c1-7-11-13-14-15-21-25(20-12-8-2)23(17-16-22(5)6)24(18-9-3)19-10-4/h16-17H,7-13,18-21H2,1-6H3/b23-17-
InChIKeyQMBNUVXQLBSLSB-QJOMJCCJSA-N
XLogP6.21
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.60
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1Z)-4-methyl-1-N',1-N'-bis(prop-2-enyl)-1-N,1-N-dipropylpenta-1,3-diene-1,1-diamine
CID 134923712

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-N'-butyl-1-N'-hept-2-ynyl-4-methyl-1-N,1-N-dipropylpenta-1,3-diene-1,1-diamine?
The IUPAC name of (1Z)-1-N'-butyl-1-N'-hept-2-ynyl-4-methyl-1-N,1-N-dipropylpenta-1,3-diene-1,1-diamine (CID 134923713) is (1Z)-1-N'-butyl-1-N'-hept-2-ynyl-4-methyl-1-N,1-N-dipropylpenta-1,3-diene-1,1-diamine.
What is the SMILES notation for (1Z)-1-N'-butyl-1-N'-hept-2-ynyl-4-methyl-1-N,1-N-dipropylpenta-1,3-diene-1,1-diamine?
The canonical SMILES for (1Z)-1-N'-butyl-1-N'-hept-2-ynyl-4-methyl-1-N,1-N-dipropylpenta-1,3-diene-1,1-diamine is CCCCC#CCN(CCCC)/C(=C\C=C(C)C)N(CCC)CCC.
What is the InChIKey of (1Z)-1-N'-butyl-1-N'-hept-2-ynyl-4-methyl-1-N,1-N-dipropylpenta-1,3-diene-1,1-diamine?
The InChIKey is QMBNUVXQLBSLSB-QJOMJCCJSA-N. The full InChI is InChI=1S/C23H42N2/c1-7-11-13-14-15-21-25(20-12-8-2)23(17-16-22(5)6)24(18-9-3)19-10-4/h16-17H,7-13,18-21H2,1-6H3/b23-17-.
What are the key properties of (1Z)-1-N'-butyl-1-N'-hept-2-ynyl-4-methyl-1-N,1-N-dipropylpenta-1,3-diene-1,1-diamine?
(1Z)-1-N'-butyl-1-N'-hept-2-ynyl-4-methyl-1-N,1-N-dipropylpenta-1,3-diene-1,1-diamine has a molecular weight of 346.60 g/mol, XLogP of 6.21, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-N'-butyl-1-N'-hept-2-ynyl-4-methyl-1-N,1-N-dipropylpenta-1,3-diene-1,1-diamine is sourced from PubChem (CID 134923713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).