N',N'-bis(4-prop-2-enylhepta-1,6-dien-4-yl)decane-1,10-diamine;dihydrochloride

C30H54Cl2N2 — CID 3028152

IUPACN',N'-bis(4-prop-2-enylhepta-1,6-dien-4-yl)decane-1,10-diamine;dihydrochloride
SMILESC=CCC(CC=C)(CC=C)N(CCCCCCCCCCN)C(CC=C)(CC=C)CC=C.Cl.Cl
InChIInChI=1S/C30H52N2.2ClH/c1-7-21-29(22-8-2,23-9-3)32(30(24-10-4,25-11-5)26-12-6)28-20-18-16-14-13-15-17-19-27-31;;/h7-12H,1-6,13-28,31H2;2*1H
InChIKeyNIVHCEKRSPFPLQ-UHFFFAOYSA-N
MW513.68 g/mol
LogP9.15
Rot. Bonds24

About N',N'-bis(4-prop-2-enylhepta-1,6-dien-4-yl)decane-1,10-diamine;dihydrochloride

N',N'-bis(4-prop-2-enylhepta-1,6-dien-4-yl)decane-1,10-diamine;dihydrochloride (PubChem CID 3028152) has the molecular formula C30H54Cl2N2 and a molecular weight of 513.68 g/mol. Its IUPAC name is N',N'-bis(4-prop-2-enylhepta-1,6-dien-4-yl)decane-1,10-diamine;dihydrochloride.

Molecular Properties

Compound NameN',N'-bis(4-prop-2-enylhepta-1,6-dien-4-yl)decane-1,10-diamine;dihydrochloride
PubChem CID3028152
Molecular FormulaC30H54Cl2N2
Molecular Weight513.68 g/mol
Exact Mass512.37
IUPAC NameN',N'-bis(4-prop-2-enylhepta-1,6-dien-4-yl)decane-1,10-diamine;dihydrochloride
SMILESC=CCC(CC=C)(CC=C)N(CCCCCCCCCCN)C(CC=C)(CC=C)CC=C.Cl.Cl
InChIInChI=1S/C30H52N2.2ClH/c1-7-21-29(22-8-2,23-9-3)32(30(24-10-4,25-11-5)26-12-6)28-20-18-16-14-13-15-17-19-27-31;;/h7-12H,1-6,13-28,31H2;2*1H
InChIKeyNIVHCEKRSPFPLQ-UHFFFAOYSA-N
XLogP9.15
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',N'-bis(4-prop-2-enylhepta-1,6-dien-4-yl)decane-1,10-diamine;dihydrochloride?
The IUPAC name of N',N'-bis(4-prop-2-enylhepta-1,6-dien-4-yl)decane-1,10-diamine;dihydrochloride (CID 3028152) is N',N'-bis(4-prop-2-enylhepta-1,6-dien-4-yl)decane-1,10-diamine;dihydrochloride.
What is the SMILES notation for N',N'-bis(4-prop-2-enylhepta-1,6-dien-4-yl)decane-1,10-diamine;dihydrochloride?
The canonical SMILES for N',N'-bis(4-prop-2-enylhepta-1,6-dien-4-yl)decane-1,10-diamine;dihydrochloride is C=CCC(CC=C)(CC=C)N(CCCCCCCCCCN)C(CC=C)(CC=C)CC=C.Cl.Cl.
What is the InChIKey of N',N'-bis(4-prop-2-enylhepta-1,6-dien-4-yl)decane-1,10-diamine;dihydrochloride?
The InChIKey is NIVHCEKRSPFPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N2.2ClH/c1-7-21-29(22-8-2,23-9-3)32(30(24-10-4,25-11-5)26-12-6)28-20-18-16-14-13-15-17-19-27-31;;/h7-12H,1-6,13-28,31H2;2*1H.
What are the key properties of N',N'-bis(4-prop-2-enylhepta-1,6-dien-4-yl)decane-1,10-diamine;dihydrochloride?
N',N'-bis(4-prop-2-enylhepta-1,6-dien-4-yl)decane-1,10-diamine;dihydrochloride has a molecular weight of 513.68 g/mol, XLogP of 9.15, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis(4-prop-2-enylhepta-1,6-dien-4-yl)decane-1,10-diamine;dihydrochloride is sourced from PubChem (CID 3028152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).