N,N,N',N'-tetrakis[3-[bis(3-chloropropyl)amino]propyl]butane-1,4-diamine

C40H80Cl8N6 — CID 58300630

IUPACN,N,N',N'-tetrakis[3-[bis(3-chloropropyl)amino]propyl]butane-1,4-diamine
SMILESClCCCN(CCCCl)CCCN(CCCCN(CCCN(CCCCl)CCCCl)CCCN(CCCCl)CCCCl)CCCN(CCCCl)CCCCl
InChIInChI=1S/C40H80Cl8N6/c41-15-3-25-51(26-4-16-42)37-11-33-49(34-12-38-52(27-5-17-43)28-6-18-44)23-1-2-24-50(35-13-39-53(29-7-19-45)30-8-20-46)36-14-40-54(31-9-21-47)32-10-22-48/h1-40H2
InChIKeyXKSIVCYQSGQFIQ-UHFFFAOYSA-N
MW928.75 g/mol
LogP10.17
Rot. Bonds45

About N,N,N',N'-tetrakis[3-[bis(3-chloropropyl)amino]propyl]butane-1,4-diamine

N,N,N',N'-tetrakis[3-[bis(3-chloropropyl)amino]propyl]butane-1,4-diamine (PubChem CID 58300630) has the molecular formula C40H80Cl8N6 and a molecular weight of 928.75 g/mol. Its IUPAC name is N,N,N',N'-tetrakis[3-[bis(3-chloropropyl)amino]propyl]butane-1,4-diamine.

Molecular Properties

Compound NameN,N,N',N'-tetrakis[3-[bis(3-chloropropyl)amino]propyl]butane-1,4-diamine
PubChem CID58300630
Molecular FormulaC40H80Cl8N6
Molecular Weight928.75 g/mol
Exact Mass924.40
IUPAC NameN,N,N',N'-tetrakis[3-[bis(3-chloropropyl)amino]propyl]butane-1,4-diamine
SMILESClCCCN(CCCCl)CCCN(CCCCN(CCCN(CCCCl)CCCCl)CCCN(CCCCl)CCCCl)CCCN(CCCCl)CCCCl
InChIInChI=1S/C40H80Cl8N6/c41-15-3-25-51(26-4-16-42)37-11-33-49(34-12-38-52(27-5-17-43)28-6-18-44)23-1-2-24-50(35-13-39-53(29-7-19-45)30-8-20-46)36-14-40-54(31-9-21-47)32-10-22-48/h1-40H2
InChIKeyXKSIVCYQSGQFIQ-UHFFFAOYSA-N
XLogP10.17
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.75
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N,N',N'-tetrakis[3-[bis(3-chloropropyl)amino]propyl]butane-1,4-diamine?
The IUPAC name of N,N,N',N'-tetrakis[3-[bis(3-chloropropyl)amino]propyl]butane-1,4-diamine (CID 58300630) is N,N,N',N'-tetrakis[3-[bis(3-chloropropyl)amino]propyl]butane-1,4-diamine.
What is the SMILES notation for N,N,N',N'-tetrakis[3-[bis(3-chloropropyl)amino]propyl]butane-1,4-diamine?
The canonical SMILES for N,N,N',N'-tetrakis[3-[bis(3-chloropropyl)amino]propyl]butane-1,4-diamine is ClCCCN(CCCCl)CCCN(CCCCN(CCCN(CCCCl)CCCCl)CCCN(CCCCl)CCCCl)CCCN(CCCCl)CCCCl.
What is the InChIKey of N,N,N',N'-tetrakis[3-[bis(3-chloropropyl)amino]propyl]butane-1,4-diamine?
The InChIKey is XKSIVCYQSGQFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80Cl8N6/c41-15-3-25-51(26-4-16-42)37-11-33-49(34-12-38-52(27-5-17-43)28-6-18-44)23-1-2-24-50(35-13-39-53(29-7-19-45)30-8-20-46)36-14-40-54(31-9-21-47)32-10-22-48/h1-40H2.
What are the key properties of N,N,N',N'-tetrakis[3-[bis(3-chloropropyl)amino]propyl]butane-1,4-diamine?
N,N,N',N'-tetrakis[3-[bis(3-chloropropyl)amino]propyl]butane-1,4-diamine has a molecular weight of 928.75 g/mol, XLogP of 10.17, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N',N'-tetrakis[3-[bis(3-chloropropyl)amino]propyl]butane-1,4-diamine is sourced from PubChem (CID 58300630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).