1-[(1Z)-1-[4-(aminomethyl)-2-methylimidazol-1-yl]buta-1,3-dienyl]-N,N-dimethylazepan-4-amine;5,6,7,8-tetrahydroquinoline

C26H40N6 — CID 143518552

IUPAC1-[(1Z)-1-[4-(aminomethyl)-2-methylimidazol-1-yl]buta-1,3-dienyl]-N,N-dimethylazepan-4-amine;5,6,7,8-tetrahydroquinoline
SMILESC=C/C=C(/N1CCCC(N(C)C)CC1)n1cc(CN)nc1C.c1cnc2c(c1)CCCC2
InChIInChI=1S/C17H29N5.C9H11N/c1-5-7-17(22-13-15(12-18)19-14(22)2)21-10-6-8-16(9-11-21)20(3)4;1-2-6-9-8(4-1)5-3-7-10-9/h5,7,13,16H,1,6,8-12,18H2,2-4H3;3,5,7H,1-2,4,6H2/b17-7-;
InChIKeyBNFPJFHYFHFFQU-TULZRXOXSA-N
MW436.65 g/mol
LogP4.01
Rot. Bonds5

About 1-[(1Z)-1-[4-(aminomethyl)-2-methylimidazol-1-yl]buta-1,3-dienyl]-N,N-dimethylazepan-4-amine;5,6,7,8-tetrahydroquinoline

1-[(1Z)-1-[4-(aminomethyl)-2-methylimidazol-1-yl]buta-1,3-dienyl]-N,N-dimethylazepan-4-amine;5,6,7,8-tetrahydroquinoline (PubChem CID 143518552) has the molecular formula C26H40N6 and a molecular weight of 436.65 g/mol. Its IUPAC name is 1-[(1Z)-1-[4-(aminomethyl)-2-methylimidazol-1-yl]buta-1,3-dienyl]-N,N-dimethylazepan-4-amine;5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound Name1-[(1Z)-1-[4-(aminomethyl)-2-methylimidazol-1-yl]buta-1,3-dienyl]-N,N-dimethylazepan-4-amine;5,6,7,8-tetrahydroquinoline
PubChem CID143518552
Molecular FormulaC26H40N6
Molecular Weight436.65 g/mol
Exact Mass436.33
IUPAC Name1-[(1Z)-1-[4-(aminomethyl)-2-methylimidazol-1-yl]buta-1,3-dienyl]-N,N-dimethylazepan-4-amine;5,6,7,8-tetrahydroquinoline
SMILESC=C/C=C(/N1CCCC(N(C)C)CC1)n1cc(CN)nc1C.c1cnc2c(c1)CCCC2
InChIInChI=1S/C17H29N5.C9H11N/c1-5-7-17(22-13-15(12-18)19-14(22)2)21-10-6-8-16(9-11-21)20(3)4;1-2-6-9-8(4-1)5-3-7-10-9/h5,7,13,16H,1,6,8-12,18H2,2-4H3;3,5,7H,1-2,4,6H2/b17-7-;
InChIKeyBNFPJFHYFHFFQU-TULZRXOXSA-N
XLogP4.01
TPSA63.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.65
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-1-[4-(aminomethyl)-2-methylimidazol-1-yl]buta-1,3-dienyl]-N,N-dimethylazepan-4-amine;5,6,7,8-tetrahydroquinoline?
The IUPAC name of 1-[(1Z)-1-[4-(aminomethyl)-2-methylimidazol-1-yl]buta-1,3-dienyl]-N,N-dimethylazepan-4-amine;5,6,7,8-tetrahydroquinoline (CID 143518552) is 1-[(1Z)-1-[4-(aminomethyl)-2-methylimidazol-1-yl]buta-1,3-dienyl]-N,N-dimethylazepan-4-amine;5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for 1-[(1Z)-1-[4-(aminomethyl)-2-methylimidazol-1-yl]buta-1,3-dienyl]-N,N-dimethylazepan-4-amine;5,6,7,8-tetrahydroquinoline?
The canonical SMILES for 1-[(1Z)-1-[4-(aminomethyl)-2-methylimidazol-1-yl]buta-1,3-dienyl]-N,N-dimethylazepan-4-amine;5,6,7,8-tetrahydroquinoline is C=C/C=C(/N1CCCC(N(C)C)CC1)n1cc(CN)nc1C.c1cnc2c(c1)CCCC2.
What is the InChIKey of 1-[(1Z)-1-[4-(aminomethyl)-2-methylimidazol-1-yl]buta-1,3-dienyl]-N,N-dimethylazepan-4-amine;5,6,7,8-tetrahydroquinoline?
The InChIKey is BNFPJFHYFHFFQU-TULZRXOXSA-N. The full InChI is InChI=1S/C17H29N5.C9H11N/c1-5-7-17(22-13-15(12-18)19-14(22)2)21-10-6-8-16(9-11-21)20(3)4;1-2-6-9-8(4-1)5-3-7-10-9/h5,7,13,16H,1,6,8-12,18H2,2-4H3;3,5,7H,1-2,4,6H2/b17-7-;.
What are the key properties of 1-[(1Z)-1-[4-(aminomethyl)-2-methylimidazol-1-yl]buta-1,3-dienyl]-N,N-dimethylazepan-4-amine;5,6,7,8-tetrahydroquinoline?
1-[(1Z)-1-[4-(aminomethyl)-2-methylimidazol-1-yl]buta-1,3-dienyl]-N,N-dimethylazepan-4-amine;5,6,7,8-tetrahydroquinoline has a molecular weight of 436.65 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z)-1-[4-(aminomethyl)-2-methylimidazol-1-yl]buta-1,3-dienyl]-N,N-dimethylazepan-4-amine;5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 143518552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).