N'-[4-[(6-cyclohexa-1,5-dien-1-ylimino-4-imino-3-methylcyclohex-2-en-1-ylidene)amino]-6-methylcyclohexa-2,4-dien-1-yl]hexane-1,6-diamine

C26H37N5 — CID 123314455

IUPACN'-[4-[(6-cyclohexa-1,5-dien-1-ylimino-4-imino-3-methylcyclohex-2-en-1-ylidene)amino]-6-methylcyclohexa-2,4-dien-1-yl]hexane-1,6-diamine
SMILES[H]/N=C1/CC(=N\C2=CCCC=C2)/C(=N/C2=CC(C)C(NCCCCCCN)C=C2)C=C1C
InChIInChI=1S/C26H37N5/c1-19-17-25(26(18-23(19)28)30-21-10-6-5-7-11-21)31-22-12-13-24(20(2)16-22)29-15-9-4-3-8-14-27/h6,10-13,16-17,20,24,28-29H,3-5,7-9,14-15,18,27H2,1-2H3/b28-23-,30-26+,31-25+
InChIKeyURNPSPTVKFZQPW-CXCSXFEXSA-N
MW419.62 g/mol
LogP5.04
Rot. Bonds9

About N'-[4-[(6-cyclohexa-1,5-dien-1-ylimino-4-imino-3-methylcyclohex-2-en-1-ylidene)amino]-6-methylcyclohexa-2,4-dien-1-yl]hexane-1,6-diamine

N'-[4-[(6-cyclohexa-1,5-dien-1-ylimino-4-imino-3-methylcyclohex-2-en-1-ylidene)amino]-6-methylcyclohexa-2,4-dien-1-yl]hexane-1,6-diamine (PubChem CID 123314455) has the molecular formula C26H37N5 and a molecular weight of 419.62 g/mol. Its IUPAC name is N'-[4-[(6-cyclohexa-1,5-dien-1-ylimino-4-imino-3-methylcyclohex-2-en-1-ylidene)amino]-6-methylcyclohexa-2,4-dien-1-yl]hexane-1,6-diamine.

Molecular Properties

Compound NameN'-[4-[(6-cyclohexa-1,5-dien-1-ylimino-4-imino-3-methylcyclohex-2-en-1-ylidene)amino]-6-methylcyclohexa-2,4-dien-1-yl]hexane-1,6-diamine
PubChem CID123314455
Molecular FormulaC26H37N5
Molecular Weight419.62 g/mol
Exact Mass419.30
IUPAC NameN'-[4-[(6-cyclohexa-1,5-dien-1-ylimino-4-imino-3-methylcyclohex-2-en-1-ylidene)amino]-6-methylcyclohexa-2,4-dien-1-yl]hexane-1,6-diamine
SMILES[H]/N=C1/CC(=N\C2=CCCC=C2)/C(=N/C2=CC(C)C(NCCCCCCN)C=C2)C=C1C
InChIInChI=1S/C26H37N5/c1-19-17-25(26(18-23(19)28)30-21-10-6-5-7-11-21)31-22-12-13-24(20(2)16-22)29-15-9-4-3-8-14-27/h6,10-13,16-17,20,24,28-29H,3-5,7-9,14-15,18,27H2,1-2H3/b28-23-,30-26+,31-25+
InChIKeyURNPSPTVKFZQPW-CXCSXFEXSA-N
XLogP5.04
TPSA86.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.62
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[(6-cyclohexa-1,5-dien-1-ylimino-4-imino-3-methylcyclohex-2-en-1-ylidene)amino]-6-methylcyclohexa-2,4-dien-1-yl]hexane-1,6-diamine?
The IUPAC name of N'-[4-[(6-cyclohexa-1,5-dien-1-ylimino-4-imino-3-methylcyclohex-2-en-1-ylidene)amino]-6-methylcyclohexa-2,4-dien-1-yl]hexane-1,6-diamine (CID 123314455) is N'-[4-[(6-cyclohexa-1,5-dien-1-ylimino-4-imino-3-methylcyclohex-2-en-1-ylidene)amino]-6-methylcyclohexa-2,4-dien-1-yl]hexane-1,6-diamine.
What is the SMILES notation for N'-[4-[(6-cyclohexa-1,5-dien-1-ylimino-4-imino-3-methylcyclohex-2-en-1-ylidene)amino]-6-methylcyclohexa-2,4-dien-1-yl]hexane-1,6-diamine?
The canonical SMILES for N'-[4-[(6-cyclohexa-1,5-dien-1-ylimino-4-imino-3-methylcyclohex-2-en-1-ylidene)amino]-6-methylcyclohexa-2,4-dien-1-yl]hexane-1,6-diamine is [H]/N=C1/CC(=N\C2=CCCC=C2)/C(=N/C2=CC(C)C(NCCCCCCN)C=C2)C=C1C.
What is the InChIKey of N'-[4-[(6-cyclohexa-1,5-dien-1-ylimino-4-imino-3-methylcyclohex-2-en-1-ylidene)amino]-6-methylcyclohexa-2,4-dien-1-yl]hexane-1,6-diamine?
The InChIKey is URNPSPTVKFZQPW-CXCSXFEXSA-N. The full InChI is InChI=1S/C26H37N5/c1-19-17-25(26(18-23(19)28)30-21-10-6-5-7-11-21)31-22-12-13-24(20(2)16-22)29-15-9-4-3-8-14-27/h6,10-13,16-17,20,24,28-29H,3-5,7-9,14-15,18,27H2,1-2H3/b28-23-,30-26+,31-25+.
What are the key properties of N'-[4-[(6-cyclohexa-1,5-dien-1-ylimino-4-imino-3-methylcyclohex-2-en-1-ylidene)amino]-6-methylcyclohexa-2,4-dien-1-yl]hexane-1,6-diamine?
N'-[4-[(6-cyclohexa-1,5-dien-1-ylimino-4-imino-3-methylcyclohex-2-en-1-ylidene)amino]-6-methylcyclohexa-2,4-dien-1-yl]hexane-1,6-diamine has a molecular weight of 419.62 g/mol, XLogP of 5.04, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(6-cyclohexa-1,5-dien-1-ylimino-4-imino-3-methylcyclohex-2-en-1-ylidene)amino]-6-methylcyclohexa-2,4-dien-1-yl]hexane-1,6-diamine is sourced from PubChem (CID 123314455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).