6-[(2-butylidene-7-methyloctylidene)amino]heptanimidoyl chloride

C20H37ClN2 — CID 123501621

IUPAC6-[(2-butylidene-7-methyloctylidene)amino]heptanimidoyl chloride
SMILES[H]/N=C(\Cl)CCCCC(C)/N=C/C(=CCCC)CCCCC(C)C
InChIInChI=1S/C20H37ClN2/c1-5-6-13-19(14-9-7-11-17(2)3)16-23-18(4)12-8-10-15-20(21)22/h13,16-18,22H,5-12,14-15H2,1-4H3/b19-13?,22-20-,23-16+
InChIKeyQWRKILCUKVLEOY-NSJCIWLKSA-N
MW340.98 g/mol
LogP7.17
Rot. Bonds14

About 6-[(2-butylidene-7-methyloctylidene)amino]heptanimidoyl chloride

6-[(2-butylidene-7-methyloctylidene)amino]heptanimidoyl chloride (PubChem CID 123501621) has the molecular formula C20H37ClN2 and a molecular weight of 340.98 g/mol. Its IUPAC name is 6-[(2-butylidene-7-methyloctylidene)amino]heptanimidoyl chloride.

Molecular Properties

Compound Name6-[(2-butylidene-7-methyloctylidene)amino]heptanimidoyl chloride
PubChem CID123501621
Molecular FormulaC20H37ClN2
Molecular Weight340.98 g/mol
Exact Mass340.26
IUPAC Name6-[(2-butylidene-7-methyloctylidene)amino]heptanimidoyl chloride
SMILES[H]/N=C(\Cl)CCCCC(C)/N=C/C(=CCCC)CCCCC(C)C
InChIInChI=1S/C20H37ClN2/c1-5-6-13-19(14-9-7-11-17(2)3)16-23-18(4)12-8-10-15-20(21)22/h13,16-18,22H,5-12,14-15H2,1-4H3/b19-13?,22-20-,23-16+
InChIKeyQWRKILCUKVLEOY-NSJCIWLKSA-N
XLogP7.17
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.98
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-ethyl-2-methyloct-4-en-3-imine
CID 176962442
3-hexan-2-ylimino-2-oxopropanoic acid
CID 123728199
(E)-11-(5-methylhexyl)henicos-10-ene
CID 155621794
3-ethyl-8-methylnon-2-ene
CID 91177846
16-methylheptadecane-7,8-diol
CID 118508542
4,9-dimethyldec-3-ene
CID 91170380
35-methylhexatriacontan-18-one
CID 154265958
3-imino-9-methyldecan-2-amine
CID 123211066
mercury(1+);6-methylheptanoate
CID 175025687
docosanoic acid;2-methylpentadecane
CID 161174634
16-methylheptadecanoic acid;tetradecane
CID 162095206
7-methyloctanoic acid;nonanoic acid
CID 159973040

Frequently Asked Questions

What is the IUPAC name of 6-[(2-butylidene-7-methyloctylidene)amino]heptanimidoyl chloride?
The IUPAC name of 6-[(2-butylidene-7-methyloctylidene)amino]heptanimidoyl chloride (CID 123501621) is 6-[(2-butylidene-7-methyloctylidene)amino]heptanimidoyl chloride.
What is the SMILES notation for 6-[(2-butylidene-7-methyloctylidene)amino]heptanimidoyl chloride?
The canonical SMILES for 6-[(2-butylidene-7-methyloctylidene)amino]heptanimidoyl chloride is [H]/N=C(\Cl)CCCCC(C)/N=C/C(=CCCC)CCCCC(C)C.
What is the InChIKey of 6-[(2-butylidene-7-methyloctylidene)amino]heptanimidoyl chloride?
The InChIKey is QWRKILCUKVLEOY-NSJCIWLKSA-N. The full InChI is InChI=1S/C20H37ClN2/c1-5-6-13-19(14-9-7-11-17(2)3)16-23-18(4)12-8-10-15-20(21)22/h13,16-18,22H,5-12,14-15H2,1-4H3/b19-13?,22-20-,23-16+.
What are the key properties of 6-[(2-butylidene-7-methyloctylidene)amino]heptanimidoyl chloride?
6-[(2-butylidene-7-methyloctylidene)amino]heptanimidoyl chloride has a molecular weight of 340.98 g/mol, XLogP of 7.17, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-butylidene-7-methyloctylidene)amino]heptanimidoyl chloride is sourced from PubChem (CID 123501621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).