N'-[4-(cyclohexa-1,3-dien-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride

C15H32Cl3N3 — CID 45265695

IUPACN'-[4-(cyclohexa-1,3-dien-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride
SMILESCl.Cl.Cl.NCCCCNCCCCNCC1=CC=CCC1
InChIInChI=1S/C15H29N3.3ClH/c16-10-4-5-11-17-12-6-7-13-18-14-15-8-2-1-3-9-15;;;/h1-2,8,17-18H,3-7,9-14,16H2;3*1H
InChIKeyZMVHRBQSHYQBJR-UHFFFAOYSA-N
MW360.80 g/mol
LogP3.23
Rot. Bonds11

About N'-[4-(cyclohexa-1,3-dien-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride

N'-[4-(cyclohexa-1,3-dien-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride (PubChem CID 45265695) has the molecular formula C15H32Cl3N3 and a molecular weight of 360.80 g/mol. Its IUPAC name is N'-[4-(cyclohexa-1,3-dien-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride.

Molecular Properties

Compound NameN'-[4-(cyclohexa-1,3-dien-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride
PubChem CID45265695
Molecular FormulaC15H32Cl3N3
Molecular Weight360.80 g/mol
Exact Mass359.17
IUPAC NameN'-[4-(cyclohexa-1,3-dien-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride
SMILESCl.Cl.Cl.NCCCCNCCCCNCC1=CC=CCC1
InChIInChI=1S/C15H29N3.3ClH/c16-10-4-5-11-17-12-6-7-13-18-14-15-8-2-1-3-9-15;;;/h1-2,8,17-18H,3-7,9-14,16H2;3*1H
InChIKeyZMVHRBQSHYQBJR-UHFFFAOYSA-N
XLogP3.23
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(cyclohexa-1,3-dien-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride?
The IUPAC name of N'-[4-(cyclohexa-1,3-dien-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride (CID 45265695) is N'-[4-(cyclohexa-1,3-dien-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride.
What is the SMILES notation for N'-[4-(cyclohexa-1,3-dien-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride?
The canonical SMILES for N'-[4-(cyclohexa-1,3-dien-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride is Cl.Cl.Cl.NCCCCNCCCCNCC1=CC=CCC1.
What is the InChIKey of N'-[4-(cyclohexa-1,3-dien-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride?
The InChIKey is ZMVHRBQSHYQBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3.3ClH/c16-10-4-5-11-17-12-6-7-13-18-14-15-8-2-1-3-9-15;;;/h1-2,8,17-18H,3-7,9-14,16H2;3*1H.
What are the key properties of N'-[4-(cyclohexa-1,3-dien-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride?
N'-[4-(cyclohexa-1,3-dien-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride has a molecular weight of 360.80 g/mol, XLogP of 3.23, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(cyclohexa-1,3-dien-1-ylmethylamino)butyl]butane-1,4-diamine;trihydrochloride is sourced from PubChem (CID 45265695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).